ContaminantDB: 9,9-dimethyl-N,N-bis(4-methylphenyl)-9H-fluoren-2-amine

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:44:18 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM044985

Identification

Common Name

9,9-dimethyl-N,N-bis(4-methylphenyl)-9H-fluoren-2-amine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₉H₂₇N

Average Molecular Mass

389.542 g/mol

Monoisotopic Mass

389.214 g/mol

CAS Registry Number

132571-92-7

IUPAC Name

9,9-dimethyl-N,N-bis(4-methylphenyl)-9H-fluoren-2-amine

Traditional Name

9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine

SMILES

CC1=CC=C(C=C1)N(C1=CC=C(C)C=C1)C1=CC2=C(C=C1)C1=CC=CC=C1C2(C)C

InChI Identifier

InChI=1S/C29H27N/c1-20-9-13-22(14-10-20)30(23-15-11-21(2)12-16-23)24-17-18-26-25-7-5-6-8-27(25)29(3,4)28(26)19-24/h5-19H,1-4H3

InChI Key

DFQSBKNRMOWBLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Triarylamines

Alternative Parents

Substituents

Tertiary aromatic amine
Fluorene
Aminotoluene
Aniline or substituted anilines
Toluene
Benzenoid
Monocyclic benzene moiety
Organopnictogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	3.2e-05 g/L	ALOGPS
logP	8.06	ALOGPS
logP	8.67	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.63 m³·mol⁻¹	ChemAxon
Polarizability	47.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-863dc80ea645520eac2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-6509000000-f824b5154fa1cd8b182d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9800000000-57386b39bf4f1d39aa93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-eae23847c3a968be6ae2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-b06ac8c381ed8ab72014	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-2309000000-5b0447d2ec5a553071b7	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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11111910

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

9,9-dimethyl-N,N-bis(4-methylphenyl)-9H-fluoren-2-amine (CHEM044985)

Structure for CHEM044985: 9,9-dimethyl-N,N-bis(4-methylphenyl)-9H-fluoren-2-amine