ContaminantDB: 2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:02:51 UTC

Update Date

2016-11-09 01:22:43 UTC

Accession Number

CHEM042642

Identification

Common Name

2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile

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

C₁₈H₁₈N₂

Average Molecular Mass

262.356 g/mol

Monoisotopic Mass

262.147 g/mol

CAS Registry Number

103887-39-4

IUPAC Name

2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile

Traditional Name

2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile

SMILES

N#CC(C1CCNC1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H18N2/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,20H,11-13H2

InChI Key

AQQVYYRHEMSRRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylacetonitriles

Direct Parent

Diphenylacetonitriles

Alternative Parents

Substituents

Diphenylacetonitrile
Diphenylmethane
Aralkylamine
Pyrrolidine
Organoheterocyclic compound
Secondary amine
Nitrile
Carbonitrile
Secondary aliphatic amine
Azacycle
Hydrocarbon derivative
Amine
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.015 g/L	ALOGPS
logP	3.29	ALOGPS
logP	3.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.71 m³·mol⁻¹	ChemAxon
Polarizability	29.53 Å³	ChemAxon
Number of Rings	3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-0423b47b15792bb660a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-fb0b74657103a749b045	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l5-2590000000-af73d6ec05cf1aabd5de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-e4462f1c83af204c5988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0190000000-e024538607d948e15d6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9640000000-12709f737b3013f7ecd0	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

13633741

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

2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile (CHEM042642)

Structure for CHEM042642: 2,2-diphenyl-2-(pyrrolidin-3-yl)acetonitrile