2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile

C18H18N2 — CID 81282496

IUPAC2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile
SMILESCc1cc(N2CCC(c3ccccc3)C2)ccc1C#N
InChIInChI=1S/C18H18N2/c1-14-11-18(8-7-16(14)12-19)20-10-9-17(13-20)15-5-3-2-4-6-15/h2-8,11,17H,9-10,13H2,1H3
InChIKeyGRKCLMMBSWDESJ-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.86
Rot. Bonds2

About 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile

2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile (PubChem CID 81282496) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile
PubChem CID81282496
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile
SMILESCc1cc(N2CCC(c3ccccc3)C2)ccc1C#N
InChIInChI=1S/C18H18N2/c1-14-11-18(8-7-16(14)12-19)20-10-9-17(13-20)15-5-3-2-4-6-15/h2-8,11,17H,9-10,13H2,1H3
InChIKeyGRKCLMMBSWDESJ-UHFFFAOYSA-N
XLogP3.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-(3-phenylpyrrolidin-1-yl)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 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile (CID 81282496) is 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile is Cc1cc(N2CCC(c3ccccc3)C2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile?
The InChIKey is GRKCLMMBSWDESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-14-11-18(8-7-16(14)12-19)20-10-9-17(13-20)15-5-3-2-4-6-15/h2-8,11,17H,9-10,13H2,1H3.
What are the key properties of 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile?
2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile has a molecular weight of 262.36 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 81282496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).