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Showing Compound 4-Aminobiphenyl (FDB029326)

Record Information
Version1.0
Creation date2011-09-21 01:54:02 UTC
Update date2015-07-21 06:59:41 UTC
Primary IDFDB029326
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Aminobiphenyl
Description4-Aminobiphenyl, also known as 4-biphenylamine or p-phenylaniline, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 4-Aminobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a small amount of articles have been published on 4-Aminobiphenyl.
CAS Number92-67-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Amino-1,1'-biphenylChEBI
4-AminodiphenylChEBI
4-BiphenylamineChEBI
Biphenyl-4-ylamineChEBI
p-AminodiphenylChEBI
p-BiphenylamineChEBI
p-PhenylanilineChEBI
p-XenylamineChEBI
ParaaminodiphenylChEBI
(1,1'-Biphenyl)-4-amineHMDB
(4-Phenyl-phenyl)-amineHMDB
4-AminobifenylHMDB
4-AminodifenilHMDB
4-BifenylaminHMDB
4-Biphenylamine hydrochlorideHMDB, MeSH
4-BiphenylylamineHMDB
4-PhenylanilineHMDB
AminobiphenylHMDB
Biphenyl-4-amineHMDB
BiphenylamineHMDB
P-AminobiphenylHMDB
XenylaminHMDB
XenylamineHMDB
[1,1'-Biphenyl]-4-amineHMDB
[1,1'-Biphenyl]-4-amine (acd/name 4.0)HMDB
[1,1'-Biphenyl]-4-ylamine (acd/name 4.0)HMDB
{[1,1'-biphenyl]-4-amine}HMDB
4-Biphenylnitrenium ionMeSH, HMDB
4-AminobiphenylChEBI
(4-phenyl-phenyl)-aminehmdb
[1,1'-biphenyl]-4-amine (ACD/Name 4.0)hmdb
[1,1'-biphenyl]-4-ylamine (ACD/Name 4.0)hmdb
{[1,1'-Biphenyl]-4-amine}hmdb
4-amino-1,1'-biphenylhmdb
4-Aminobifenyl [Czech]hmdb
4-Aminodifenil (spanish)hmdb
4-Aminodifenil [Spanish]hmdb
4-Bifenylamin [Czech]hmdb
4-biphenylamine hydrochloridehmdb
biphenyl-4-aminehmdb
biphenyl-4-ylaminehmdb
P-aminobiphenylhmdb
P-aminodiphenylhmdb
P-biphenylaminehmdb
P-phenylanilinehmdb
P-xenylaminehmdb
Xenylamin (czech)hmdb
Xenylamin [czech]hmdb
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.89ALOGPS
logP2.79ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.89 m³·mol⁻¹ChemAxon
Polarizability19.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H11N
IUPAC name[1,1'-biphenyl]-4-amine
InChI IdentifierInChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
InChI KeyDMVOXQPQNTYEKQ-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=C(C=C1)C1=CC=CC=C1
Average Molecular Weight169.2224
Monoisotopic Molecular Weight169.089149357
Classification
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Role

Environmental role:

Indirect biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
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
EI-MSMass Spectrum (Electron Ionization)splash10-014i-5900000000-2d12ae7fb469d0456cac2014-09-20View Spectrum
GC-MS4-Aminobiphenyl, non-derivatized, GC-MS Spectrumsplash10-014i-6900000000-485d158d46307e7e68a3Spectrum
GC-MS4-Aminobiphenyl, non-derivatized, GC-MS Spectrumsplash10-014i-6900000000-485d158d46307e7e68a3Spectrum
Predicted GC-MS4-Aminobiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-1900000000-7cc97adc9c729451bd04Spectrum
Predicted GC-MS4-Aminobiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-ea4ddfd09aa02c5ce68d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-bf153c3905690bdc5b592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-3900000000-2b96b507b444a3cfbeff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-8b7346091e37cac9abd92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-8b7346091e37cac9abd92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-c5ddef1d7d563f1bb3d72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-f04809ed8d3ffdb9e3952021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-f04809ed8d3ffdb9e3952021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0900000000-b4d0aef74055dd87486f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-c8884063706b25aca8012021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-c8884063706b25aca8012021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-0e190a36e93b266cb6022021-09-24View Spectrum
NMR
TypeDescriptionView
ChemSpider ID6835
ChEMBL IDCHEMBL44201
KEGG Compound IDC10998
Pubchem Compound ID7102
Pubchem Substance IDNot Available
ChEBI ID1784
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13195
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
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 ID4-Aminobiphenyl
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