Record Information
Version1.0
Creation date2010-04-08 22:09:20 UTC
Update date2019-11-26 03:04:11 UTC
Primary IDFDB010843
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Phenyl-2-naphthylamine
DescriptionN-Phenyl-2-naphthylamine, also known as neozone or 2-phenylaminonaphthalene, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. N-Phenyl-2-naphthylamine has been detected, but not quantified in, root vegetables. This could make N-phenyl-2-naphthylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Phenyl-2-naphthylamine.
CAS Number135-88-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0026 g/LALOGPS
logP4.53ALOGPS
logP4.4ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)0.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.99 m³·mol⁻¹ChemAxon
Polarizability25.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H13N
IUPAC nameN-phenylnaphthalen-2-amine
InChI IdentifierInChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
InChI KeyKEQFTVQCIQJIQW-UHFFFAOYSA-N
Isomeric SMILESN(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1
Average Molecular Weight219.2811
Monoisotopic Molecular Weight219.104799421
Classification
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Phenyl-2-naphthylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0gbc-2960000000-e541d4d4aba1b6b4ecdfSpectrum
Predicted GC-MSN-Phenyl-2-naphthylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-014r-0980000000-3e9c69c3e19f4df1aa5e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-0920000000-335617431b110558af162017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00di-0390000000-92378018db10ff7f51f32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-0390000000-9109067645222d6540902017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-00dl-0490000000-93130be26fed1df7b7f52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-006x-3790000000-f72bf447a80c1a144cba2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0006-4920000000-ba2665fa7d2a60fea21d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-0390000000-95156cc3b2db218e93612021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0090000000-bb86100e04b4ca84d8dc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-00di-0090000000-10950191b652455406922021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-0390000000-5e0507a1b4c1fe30002a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0006-3900000000-47a3dbcdab95fc879fe72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-00kf-3900000000-6a971670a608e371e0892021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-54be44e455c90d93e5222016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190000000-2ab649fc5c68a4fb38a12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-6920000000-57dd3b6e723efa162c722016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-9027f8ee8c611f42cf452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-2269f7c73b9fdd2b861c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-4930000000-8083e8e81d16aaa58cef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-2019304f8cc1a03c307e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-2019304f8cc1a03c307e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0390000000-d9ff17cf453752c5f0302021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-48637c4bed0a487a06c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-48637c4bed0a487a06c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0950000000-e8d760bb64add21dae262021-09-24View Spectrum
NMRNot Available
ChemSpider ID8355
ChEMBL IDCHEMBL1543632
KEGG Compound IDC14694
Pubchem Compound ID8679
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32865
CRC / DFC (Dictionary of Food Compounds) IDFPR46-A:FPR46-A
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 IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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