Record Information
Version1.0
Creation date2010-04-08 22:09:58 UTC
Update date2019-11-26 03:06:05 UTC
Primary IDFDB012059
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzylamine
DescriptionBenzylamine, 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 Number100-46-9
Structure
Thumb
Synonyms
SynonymSource
(Aminomethyl)benzeneChEBI
(Phenylmethyl)amineChEBI
alpha-AminotolueneChEBI
BenzenemethanamineChEBI
MonobenzylamineChEBI
MoringineChEBI
N-BenzylamineChEBI
Omega-aminotolueneChEBI
a-AminotolueneGenerator
Α-aminotolueneGenerator
Benzylamine hydrobromideMeSH
Benzylamine hydrochlorideMeSH
Benzylamine monosulfateMeSH
.omega.-aminotolueneHMDB
1-PhenylmethanamineHMDB
1UtjHMDB
1UtnHMDB
2BzaHMDB
ABNHMDB
AminotolueneHMDB
Benzenemethanamine, 9ciHMDB
laquo omegaraquo -AminotolueneHMDB
PhenylmethanamineHMDB
Quadrapure(TM) benzylamineHMDB
Quadrapure(TM) bzaHMDB
Sumine 2005HMDB
Sumine 2006HMDB
Toluene,alpha-aminoHMDB
(aminomethyl)benzenebiospider
(phenylmethyl)aminebiospider
α-aminotoluenebiospider
«omega»-aminotoluenebiospider
1-phenylmethanaminebiospider
1utjbiospider
1utnbiospider
2bzabiospider
Alpha-aminotoluenebiospider
Benzenemethanamine, 9CIdb_source
Laquo omegaraquo -aminotolueneHMDB
N-benzylaminebiospider
α-aminotolueneGenerator
Predicted PropertiesNot Available
Chemical FormulaC7H9N
IUPAC name
InChI IdentifierInChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
InChI KeyWGQKYBSKWIADBV-UHFFFAOYSA-N
Isomeric SMILESNCC1=CC=CC=C1
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.46%; H 8.47%; N 13.07%DFC
Melting Point10 oC
Boiling PointBp12 90°DFC
Experimental Water Solubility1000 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.09HANSCH,C ET AL. (1995)
Experimental pKapKa 8.82 (20°, 60% dioxan aq.)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd194 0.98DFC
Refractive Indexn20D 1.5401DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID7223
ChEMBL IDCHEMBL522
KEGG Compound IDC15562
Pubchem Compound ID7504
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB02464
HMDB IDHMDB33871
CRC / DFC (Dictionary of Food Compounds) IDHCW69-R:HCW69-R
EAFUS IDNot Available
Dr. Duke IDBENZYL-AMINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDABN
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDBenzylamine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).