3-(pyrrolidin-1-ylmethyl)benzonitrile

C12H14N2 — CID 21180390

IUPAC3-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C12H14N2/c13-9-11-4-3-5-12(8-11)10-14-6-1-2-7-14/h3-5,8H,1-2,6-7,10H2
InChIKeyAAVUHDFNXPJROH-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.15
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)benzonitrile

3-(pyrrolidin-1-ylmethyl)benzonitrile (PubChem CID 21180390) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)benzonitrile
PubChem CID21180390
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-(pyrrolidin-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C12H14N2/c13-9-11-4-3-5-12(8-11)10-14-6-1-2-7-14/h3-5,8H,1-2,6-7,10H2
InChIKeyAAVUHDFNXPJROH-UHFFFAOYSA-N
XLogP2.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(pyrrolidin-1-ylmethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)benzonitrile (CID 21180390) is 3-(pyrrolidin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)benzonitrile is N#Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)benzonitrile?
The InChIKey is AAVUHDFNXPJROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-9-11-4-3-5-12(8-11)10-14-6-1-2-7-14/h3-5,8H,1-2,6-7,10H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)benzonitrile?
3-(pyrrolidin-1-ylmethyl)benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 21180390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).