N,N'-Diphenyl-p-benzenediamine (CHEM014876)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:37:41 UTC
Update Date2016-11-09 01:15:06 UTC
Accession NumberCHEM014876
Identification
Common NameN,N'-Diphenyl-p-benzenediamine
ClassSmall Molecule
DescriptionAn N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,4-Bis(phenylamino)benzeneChEBI
1,4-DianilinobenzeneChEBI
4,4'-Diphenyl-p-phenylenediamineChEBI
4-PhenylaminodiphenylamineChEBI
Diphenyl-p-phenylenediamineChEBI
DPPDChEBI
N,N'-diphenyl-1,4-benzenediamineChEBI
N,N'-diphenyl-1,4-diaminobenzeneChEBI
p-Bis(phenylamino)benzeneChEBI
p-PhenylaminodiphenylamineChEBI
N,N'-diphenyl-4-phenylenediamineHMDB
DDPDHMDB
N,N'-diphenyl-1,4-phenylenediamineHMDB
N,N'-diphenyl-P-phenylenediamineChEBI
Chemical FormulaC18H16N2
Average Molecular Mass260.340 g/mol
Monoisotopic Mass260.131 g/mol
CAS Registry Number74-31-7
IUPAC NameN1,N4-diphenylbenzene-1,4-diamine
Traditional NameDFFD
SMILESN(C1=CC=CC=C1)C1=CC=C(NC2=CC=CC=C2)C=C1
InChI IdentifierInChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H
InChI KeyUTGQNNCQYDRXCH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.006 g/LALOGPS
logP4.73ALOGPS
logP4.85ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)2.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area24.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.03 m³·mol⁻¹ChemAxon
Polarizability29.92 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-2390000000-d040411419e49602e250Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-bd251d1ae78c2ff88fa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-1690000000-395ce6b56786da70acadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2900000000-8f51dc6b175967c58d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-bf39d4fa3a78097d8477Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1090000000-944bf0b1fb52166aa039Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9330000000-9418ac04018b69f8378dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-2f16209866e7f29988deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-844d63f94b0211ee9606Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7i-3980000000-20eed10e05bcb5308aadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-cd7631b883f8a7ce97faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-3b214a7f65745556d48fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1390000000-c71accb47a6c4106efbaSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0247345
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6080
ChEBI ID34860
PubChem Compound ID6319
Kegg Compound IDC14501
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21310208
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23454298
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2916243
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3353350
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=4009420
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4847794
7. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.