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 Properties
PropertyValueSource
Water Solubility9.71 g/LALOGPS
logP0.9ALOGPS
logP1.1ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)9.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.53 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H9N
IUPAC namephenylmethanamine
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-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-8900000000-7ef28c10b30a125e9a04Spectrum
GC-MSBenzylamine, 2 TMS, GC-MS Spectrumsplash10-01p9-4920000000-0f4ada396b9bee541485Spectrum
GC-MSBenzylamine, non-derivatized, GC-MS Spectrumsplash10-0a6r-9600000000-76805d0c1bcba470e1e9Spectrum
GC-MSBenzylamine, non-derivatized, GC-MS Spectrumsplash10-0a6r-9500000000-3b232f493a2c14360f5fSpectrum
GC-MSBenzylamine, non-derivatized, GC-MS Spectrumsplash10-0a6r-9700000000-7e253eff483b8a31ec7aSpectrum
GC-MSBenzylamine, non-derivatized, GC-MS Spectrumsplash10-01p9-4920000000-0f4ada396b9bee541485Spectrum
GC-MSBenzylamine, non-derivatized, GC-MS Spectrumsplash10-000i-3920000000-24949e7f9e479e44f96aSpectrum
Predicted GC-MSBenzylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9400000000-012edeef3ad21b1f83fdSpectrum
Predicted GC-MSBenzylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-79ff95be504a5efad264Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-79ff95be504a5efad264Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-79ff95be504a5efad264Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-864a48552fea562fc370Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-79ff95be504a5efad264Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-8427480b81d41b80571eSpectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-10b0a2c3d32b9a216fb0Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-eae6015976352ec30df3Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-f5b6e01ed535982c3a2fSpectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-546d86dcbfb4752d0739Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-f81d8a7234ccf1e8d6b7Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-f49cbaea9ee4d92d9d2dSpectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0006-9000000000-1180a5ab497a1bedf753Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00kf-9000000000-df34f470ef53726c9f4cSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0900000000-de01e2fbc1afc209a498Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0006-9000000000-79ff95be504a5efad264Spectrum
MS/MSLC-MS/MS Spectrum - 120V, Positivesplash10-0006-9000000000-5dca33a19b0cd29583ffSpectrum
MS/MSLC-MS/MS Spectrum - 105V, Positivesplash10-0006-9000000000-a252dadec22c2a6b26b8Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-9000000000-8427480b81d41b80571eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-2ea49c7261b19840449dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-4c1b78093f6f02248c71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1029-9100000000-ae7d6de0223ba67982acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-aabc088d9596196c825aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-9f49843e6a51d164a115Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-bc7bd1bfabbb6f8aff5bSpectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
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).