Showing Compound Benzylamine (FDB012059)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:58 UTC

Update date

2019-11-26 03:06:05 UTC

Primary ID

FDB012059

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzylamine

Description

Benzylamine, also known as moringine or a-aminotoluene, 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 is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.), and cabbages (Brassica oleracea var. capitata) and in a lower concentration in wild carrots (Daucus carota), carrots (Daucus carota ssp. sativus), and apples (Malus pumila). Benzylamine has also been detected, but not quantified in, several different foods, such as savoy cabbages (Brassica oleracea var. sabauda), cucurbita (Cucurbita), dandelions (Taraxacum officinale), nances (Byrsonima crassifolia), and common wheats (Triticum aestivum). This could make benzylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzylamine.

CAS Number

100-46-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
(aminomethyl)benzene	biospider
(phenylmethyl)amine	biospider
α-aminotoluene	biospider
«omega»-aminotoluene	biospider
1-phenylmethanamine	biospider
1utj	biospider
1utn	biospider
2bza	biospider
Alpha-aminotoluene	biospider
Benzenemethanamine, 9CI	db_source
Laquo omegaraquo -aminotoluene	HMDB
N-benzylamine	biospider
α-aminotoluene	Generator

Predicted Properties

Not Available

Chemical Formula

C7H9N

IUPAC name

InChI Identifier

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

InChI Key

WGQKYBSKWIADBV-UHFFFAOYSA-N

Isomeric SMILES

NCC1=CC=CC=C1

Average Molecular Weight

107.1531

Monoisotopic Molecular Weight

107.073499293

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Pharmaceutical industry:

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 78.46%; H 8.47%; N 13.07%	DFC
Melting Point	10 oC
Boiling Point	Bp12 90°	DFC
Experimental Water Solubility	1000 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	1.09	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 8.82 (20°, 60% dioxan aq.)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d194 0.98	DFC
Refractive Index	n20D 1.5401	DFC