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Record Information
Version1.0
Creation Date2016-06-03 13:12:56 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045393
Identification
Common Nameα,α-bis[4-(dimethylamino)phenyl]-4-(phenylamino)naphthalene-1-methanol
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H33N3O
Average Molecular Mass487.647 g/mol
Monoisotopic Mass487.262 g/mol
CAS Registry Number6786-83-0
IUPAC Namebis[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methanol
Traditional Namebis[4-(dimethylamino)phenyl][4-(phenylamino)naphthalen-1-yl]methanol
SMILESCN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(NC2=CC=CC=C2)C2=CC=CC=C12
InChI IdentifierInChI=1S/C33H33N3O/c1-35(2)27-18-14-24(15-19-27)33(37,25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23,34,37H,1-4H3
InChI KeyWNDULEJVCPEASN-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
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Tertiary alcohol
  • Tertiary amine
  • Secondary amine
  • Amine
  • Aromatic alcohol
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.00034 g/LALOGPS
logP6.86ALOGPS
logP7.28ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)13.01ChemAxon
pKa (Strongest Basic)5.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity157.11 m³·mol⁻¹ChemAxon
Polarizability57.46 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-8eacafd79f5e246c2a2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007a-0024900000-b85f0a8cbf54bba3cd65Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-4945600000-ee0edf6f9bb58c33425dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-d2e0cebabd4f64d607c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0411900000-0d05e696caa99e41141aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v4l-5932100000-4b92eaeebf3bda2f9030Spectrum
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 IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID81245
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available