Auramine (CHEM004239)

Record Information
Version1.0
Creation Date2016-05-19 01:38:33 UTC
Update Date2026-08-19 20:49:11 UTC
Accession NumberCHEM004239
Identification
Common NameAuramine
ClassSmall Molecule
Description
A member of the class of imines that is benzophenone imine carrying two dimethylamino substituents at positions 4 and 4'. The hydrochloride salt is the biological stain 'auramine O'
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2B
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)ChEBI
4,4'-DimethylaminobenzophenonimideChEBI
Apyonine auramine baseChEBI
AuramineChEBI
Auramine (free base)ChEBI
Bis(p-dimethylaminophenyl)methyleneimineChEBI
Brilliant oil yellowChEBI
C.I. 41000bChEBI
C.I. solvent yellow 34ChEBI
CI basic yellow 2, free baseChEBI
Tetramethyl-p-diamino-imido-benzophenoneChEBI
Yellow pyoctanineChEBI
O, AuramineMeSH
BenzophenoneidumMeSH
Auramine OMeSH
Chemical FormulaC17H21N3
Average Molecular Mass267.376 g/mol
Monoisotopic Mass267.174 g/mol
CAS Registry Number492-80-8
IUPAC Name4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline
Traditional Nameauramine
SMILESCN(C)C1=CC=C(C=C1)C(=N)C1=CC=C(C=C1)N(C)C
InChI IdentifierInChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3
InChI KeyJPIYZTWMUGTEHX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Tertiary amine
  • Ketimine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • 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 Solubility0.096 g/LALOGPS
logP3.57ALOGPS
logP3.66ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area30.33 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.96 m³·mol⁻¹ChemAxon
Polarizability31.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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 ID9876
ChEBI ID51874
PubChem Compound IDNot Available
Kegg Compound IDC19193
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References