Milk Composition Database: Showing metabocard for Benzylamine (BMDB0062051)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:46:53 UTC

Update Date

2020-04-22 15:51:16 UTC

MCDB ID

BMDB0062051

Secondary Accession Numbers

BMDB62051

Metabolite Identification

Common Name

Benzylamine

Description

Benzylamine, also known as a-aminotoluene or moringine, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Benzylamine exists as a liquid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(Aminomethyl)benzene	ChEBI
(Phenylmethyl)amine	ChEBI
alpha-Aminotoluene	ChEBI
Benzenemethanamine	ChEBI
Monobenzylamine	ChEBI
Moringine	ChEBI
N-Benzylamine	ChEBI
Omega-aminotoluene	ChEBI
a-Aminotoluene	Generator
Α-aminotoluene	Generator
Benzylamine hydrobromide	MeSH
Benzylamine hydrochloride	MeSH
Benzylamine monosulfate	MeSH
.omega.-aminotoluene	HMDB
1-Phenylmethanamine	HMDB
1Utj	HMDB
1Utn	HMDB
2Bza	HMDB
ABN	HMDB
Aminotoluene	HMDB
Benzenemethanamine, 9ci	HMDB
laquo omegaraquo -Aminotoluene	HMDB
Phenylmethanamine	HMDB
Quadrapure(TM) benzylamine	HMDB
Quadrapure(TM) bza	HMDB
Sumine 2005	HMDB
Sumine 2006	HMDB
Toluene,alpha-amino	HMDB

Chemical Formula

C₇H₉N

Average Molecular Weight

107.1531

Monoisotopic Molecular Weight

107.073499293

IUPAC Name

phenylmethanamine

Traditional Name

benzylamine

CAS Registry Number

100-46-9

SMILES

NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

InChI Key

WGQKYBSKWIADBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Phenylmethylamine
Benzylamine
Aralkylamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aralkylamine (CHEBI:40538 )
primary amine (CHEBI:40538 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	10 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL at 20 °C	Not Available
LogP	1.09	Not Available

Predicted Properties

Property	Value	Source
logP	0.9	ALOGPS
logP	1.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.53 m³·mol⁻¹	ChemAxon
Polarizability	12.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-01p9-4920000000-0f4ada396b9bee541485	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9600000000-76805d0c1bcba470e1e9	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9500000000-3b232f493a2c14360f5f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9700000000-7e253eff483b8a31ec7a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-01p9-4920000000-0f4ada396b9bee541485	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-3920000000-24949e7f9e479e44f96a	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9400000000-012edeef3ad21b1f83fd	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-864a48552fea562fc370	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-79ff95be504a5efad264	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-8427480b81d41b80571e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-10b0a2c3d32b9a216fb0	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-eae6015976352ec30df3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f5b6e01ed535982c3a2f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-546d86dcbfb4752d0739	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f81d8a7234ccf1e8d6b7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-f49cbaea9ee4d92d9d2d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0006-9000000000-1180a5ab497a1bedf753	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-00kf-9000000000-df34f470ef53726c9f4c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-0900000000-de01e2fbc1afc209a498	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9000000000-79ff95be504a5efad264	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0006-9000000000-5dca33a19b0cd29583ff	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-0006-9000000000-a252dadec22c2a6b26b8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9000000000-8427480b81d41b80571e	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-2ea49c7261b19840449d	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-4c1b78093f6f02248c71	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1029-9100000000-ae7d6de0223ba67982ac	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-aabc088d9596196c825a	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-9f49843e6a51d164a115	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-bc7bd1bfabbb6f8aff5b	2015-05-27	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-8900000000-7ef28c10b30a125e9a04	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	2015-03-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 23438684	details

External Links

HMDB ID

HMDB0033871

DrugBank ID

DB02464

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Benzylamine

METLIN ID

Not Available

PubChem Compound

7504

PDB ID

ABN

ChEBI ID

40538

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]

Showing metabocard for Benzylamine (BMDB0062051)

Structure for BMDB0062051 (Benzylamine)