ContaminantDB: Auramine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:38:33 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004239

Identification

Common Name

Auramine

Class

Small 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)	ChEBI
4,4'-Dimethylaminobenzophenonimide	ChEBI
Apyonine auramine base	ChEBI
Auramine	ChEBI
Auramine (free base)	ChEBI
Bis(p-dimethylaminophenyl)methyleneimine	ChEBI
Brilliant oil yellow	ChEBI
C.I. 41000b	ChEBI
C.I. solvent yellow 34	ChEBI
CI basic yellow 2, free base	ChEBI
Tetramethyl-p-diamino-imido-benzophenone	ChEBI
Yellow pyoctanine	ChEBI
O, Auramine	MeSH
Benzophenoneidum	MeSH
Auramine O	MeSH

Chemical Formula

C₁₇H₂₁N₃

Average Molecular Mass

267.376 g/mol

Monoisotopic Mass

267.174 g/mol

CAS Registry Number

492-80-8

IUPAC Name

4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline

Traditional Name

auramine

SMILES

CN(C)C1=CC=C(C=C1)C(=N)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=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 Key

JPIYZTWMUGTEHX-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary amino compound (CHEBI:51874 )
imine (CHEBI:51874 )
anilines (CHEBI:51874 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.66	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	10.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.96 m³·mol⁻¹	ChemAxon
Polarizability	31.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1960000000-82fe48fb8f086ae02879	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-d8e60fbd2bcd153d6932	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0290000000-31621979e35a2f81ad5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-2940000000-bae902844ecf1fc37841	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-bd42e991777f06647f5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-810382e5f57741875964	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uka-0950000000-5e0e250fbc8a24ba54cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-9d6950c1ad5dee3e6978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-9d6950c1ad5dee3e6978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c1-0960000000-ab7ac9df92fd0314a987	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-bc061b56e96c964b95ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-ee20950ae47176fce7b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-0950000000-262bf5cb17979ab90fd3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9876

ChEBI ID

51874

PubChem Compound ID

Not Available

Kegg Compound ID

C19193

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Auramine (CHEM004239)

Structure for CHEM004239: Auramine