Record Information
Version1.0
Creation date2010-04-08 22:06:17 UTC
Update date2019-11-26 03:00:05 UTC
Primary IDFDB004541
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Ethylaniline
DescriptionN-ethylaniline, also known as N-ethylbenzenamine, 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-ethylaniline is slightly soluble (in water) and a strong basic compound (based on its pKa). N-ethylaniline can be found in tea, which makes N-ethylaniline a potential biomarker for the consumption of this food product.
CAS Number103-69-5
Structure
Thumb
Synonyms
SynonymSource
N-EthylbenzenamineKegg
Aethylanilinbiospider
Aethylanilin(german)biospider
Aniline, n-ethyl-biospider
Aniline,n-ethylbiospider
Anilinoethanebiospider
Benzenamine, n-ethyl-biospider
Ethylanilinebiospider
Ethylphenylaminebiospider
Monoethylanilinebiospider
N-ethyl anilinebiospider
N-ethyl-n-phenylaminebiospider
N-ethylaminobenzenebiospider
N-ethylanIIInebiospider
N-ethylanilinebiospider
N-Ethylaniline [UN2272] [Poison]biospider
N-ethylbenzenaminebiospider
N-ethylbenzenaminobiospider
N-ethylbenzeneaminobiospider
Predicted Properties
PropertyValueSource
Water Solubility5.96 g/LALOGPS
logP2.23ALOGPS
logP1.8ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)4.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41 m³·mol⁻¹ChemAxon
Polarizability14.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H11N
IUPAC nameN-ethylaniline
InChI IdentifierInChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChI KeyOJGMBLNIHDZDGS-UHFFFAOYSA-N
Isomeric SMILESCCNC1=CC=CC=C1
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
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-63.5 oC
Boiling PointNot Available
Experimental Water Solubility2.41 mg/mL at 25 oCKUHNE,R et al. (1995)
Experimental logP2.16HANSCH,C ET AL. (1995)
Experimental pKa5.12
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-045f505c571875acccb82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-af0188071a1fb09f4cc02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kxu-9100000000-214215ce8810fcb785a52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-9770e6bb3c7ec977edf82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-4900000000-5fe2191a1768c23ab7d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-83459511782c55dd58d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-8975f6c809ad6908fa592021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9400000000-0bfd372bd53e7148c7542021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9000000000-6298bfd90059d9fa44be2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2900000000-9086c426dda6884d0cda2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-ab95f7ba56f65a8a27ea2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-27dd339f236f80d84b0a2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC14455
Pubchem Compound ID7670
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDN-ETHYL-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).