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Showing Compound N-Methylaniline (FDB003963)

Record Information
Version1.0
Creation date2010-04-08 22:06:01 UTC
Update date2019-11-26 02:59:42 UTC
Primary IDFDB003963
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Methylaniline
DescriptionN-methylaniline, also known as methylphenylamine or N-methylbenzenamine, is a member of the class of compounds known as phenylalkylamines. Phenylalkylamines are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. N-methylaniline is soluble (in water) and a strong basic compound (based on its pKa). N-methylaniline can be found in a number of food items such as carrot, wild carrot, orange bell pepper, and red bell pepper, which makes N-methylaniline a potential biomarker for the consumption of these food products. N-Methylaniline (NMA) is an aniline derivative. It is an organic compound with the chemical formula C6H5NH(CH3). The substance exists as a colorless or slightly yellow viscous liquid and turns brown when exposed to air. The chemical is insoluble in water. It is used as a latent and coupling solvent and is also used as an intermediate for dyes, agrochemicals and other organic products manufacturing. NMA is toxic and exposure can cause damage to the central nervous system and can also cause liver and kidney failure .
CAS Number100-61-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(Methylamino)benzeneChEBI
MethylanilineChEBI
MethylphenylamineChEBI
MonomethylanilineChEBI
N-Methyl-N-phenylamineChEBI
N-MethylaminobenzeneChEBI
N-MethylbenzenamineChEBI
N-MethylphenylamineChEBI
N-MonomethylanilineChEBI
N-PhenylmethylamineChEBI
Methylaniline hydrochlorideMeSH
(methylamino)benzenebiospider
Aniline, n-methyl-biospider
Aniline,n-methylbiospider
Anilinomethanebiospider
Benzenamine, n-methyl-biospider
Benzeneamine, n-methyl-biospider
Benzenenamine, n-methyl-biospider
MAbiospider
Monomethyl anilinebiospider
N-methlanilinebiospider
N-methyl anilinebiospider
N-methyl-n-phenylaminebiospider
N-methylaminobenzenebiospider
N-methylanilinebiospider
N-Methylaniline [UN2294] [Poison]biospider
N-methylanilinium ionbiospider
N-methylbenzenaminebiospider
N-methylphenylaminebiospider
N-monomethylanilinebiospider
N-phenylmethylaminebiospider
Predicted Properties
PropertyValueSource
Water Solubility13.4 g/LALOGPS
logP1.68ALOGPS
logP1.45ChemAxon
logS-0.9ALOGPS
pKa (Strongest Basic)4.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.25 m³·mol⁻¹ChemAxon
Polarizability12.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H9N
IUPAC nameN-methylaniline
InChI IdentifierInChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
InChI KeyAFBPFSWMIHJQDM-UHFFFAOYSA-N
Isomeric SMILESCNC1=CC=CC=C1
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
Classification
Description Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentPhenylalkylamines
Alternative Parents
Substituents
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-57 oC
Boiling PointNot Available
Experimental Water Solubility5.62 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.66HANSCH,C ET AL. (1995)
Experimental pKa4.85
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Methylaniline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9800000000-36bc67db3a357be7c8cdSpectrum
Predicted GC-MSN-Methylaniline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0006-9000000000-ee83d5d19af792cc87832021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-052f-9800000000-3bbb5bbba2d46df85bbb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 25V, Positivesplash10-052f-9600000000-42cd4a796b79da500e212021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 180V, Positivesplash10-0006-9000000000-8be18fb140becef81f5a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 105V, Positivesplash10-0006-9000000000-bf6a28f98c42089b7fe42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0006-9100000000-48e0350a1a898e2802c62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4l-7900000000-7f12774adbb9284b15512021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-052f-9400000000-ebd275231789bb1814a92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0a4i-2900000000-d69056ae3ba385f2c5b32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 150V, Positivesplash10-0006-9000000000-92d3069761dacf72038d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 120V, Positivesplash10-0006-9000000000-0ef90d5a57c78b2270c92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-0900000000-2c5372efbda6c6b848cb2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-683272bace3251d9804e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-40b3a60124bb3237ca3c2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-40d323df4679fe59d2b82019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-c83d39bac82217b6841c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-3b94124a46bf700a979b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9600000000-b85280312bb781bc30632019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC02299
Pubchem Compound ID7515
Pubchem Substance IDNot Available
ChEBI ID15733
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDN-METHYL-ANILINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
MSDSNot Available
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).