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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:21 UTC
Update Date2019-07-23 06:11:59 UTC
HMDB IDHMDB0032865
Secondary Accession Numbers
  • HMDB32865
Metabolite Identification
Common NameN-Phenyl-2-naphthylamine
DescriptionN-Phenyl-2-naphthylamine, also known as neozone or nonox D, 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 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 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.
Structure
Data?1563862319
Synonyms
ValueSource
NeozoneKegg
2-PhenylaminonaphthaleneKegg
2-(N-Phenylamino)naphthaleneHMDB
2-AnilinonaphthaleneHMDB
2-NaphthylphenylamineHMDB
Ac eto PBNHMDB
Aceto PBNHMDB
AgeriteHMDB
Agerite powderHMDB
AK 1 (stabilizer)HMDB
AnilinonaphthaleneHMDB
Antioxidant 116HMDB
Antioxidant DHMDB
Antioxidant PBNHMDB
Antioxygene MCHMDB
beta -NaphthylphenylamineHMDB
beta-NaphthylphenylamineHMDB
Fenyl-beta -naftylaminHMDB
Fenyl-beta-naftylaminHMDB
N-(2-Naphthyl)-N-phenylamineHMDB
N-(2-Naphthyl)anilineHMDB
N-2-NaphthylanilineHMDB
N-beta -Naphthyl-N-phenylamineHMDB
N-beta-Naphthyl-N-phenylamineHMDB
N-Fenyl-2-aminonaftalenHMDB
N-Phenyl-2-naphthalenamineHMDB
N-Phenyl-beta -naphthylamineHMDB
N-Phenyl-beta-naphthylamineHMDB
N-Phenylnaphthalen-2-amineHMDB
Naftam 2HMDB
Neosone DHMDB
Neozon DHMDB
Neozone DHMDB
Nilox pbnaHMDB
Noclizer DHMDB
Nocrac DHMDB
Nonox DHMDB
Nonox DNHMDB
Nonox dnstabilizer arHMDB
P.b.NHMDB
PBNHMDB
PBNAHMDB
Phenyl-2-naphthylamineHMDB
Phenyl-beta -naphthylamineHMDB
Phenyl-beta-naphthylamineHMDB
Phenyl-beta-naphtilamineHMDB
Stabilator a.rHMDB
Stabilizator arHMDB
Stabilizer arHMDB
Vulkanox PBNHMDB
Phenyl beta-naphthylamineHMDB
Chemical FormulaC16H13N
Average Molecular Weight219.2811
Monoisotopic Molecular Weight219.104799421
IUPAC NameN-phenylnaphthalen-2-amine
Traditional Nameanilinonaphthalene
CAS Registry Number135-88-6
SMILES
N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point108 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.38Not Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gbc-2960000000-e541d4d4aba1b6b4ecdfSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-014r-0980000000-3e9c69c3e19f4df1aa5eSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-0920000000-335617431b110558af16Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-00di-0390000000-92378018db10ff7f51f3Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-00di-0390000000-9109067645222d654090Spectrum
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-00dl-0490000000-93130be26fed1df7b7f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-54be44e455c90d93e522Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190000000-2ab649fc5c68a4fb38a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-6920000000-57dd3b6e723efa162c72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-9027f8ee8c611f42cf45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-2269f7c73b9fdd2b861cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-4930000000-8083e8e81d16aaa58cefSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010843
KNApSAcK IDC00039881
Chemspider ID8355
KEGG Compound IDC14694
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8679
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .