2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile

C16H14N4 — CID 172634504

IUPAC2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
SMILESCc1ccccc1CNc1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C16H14N4/c1-11-5-2-3-6-13(11)10-18-16-19-14-8-4-7-12(9-17)15(14)20-16/h2-8H,10H2,1H3,(H2,18,19,20)
InChIKeyOONPEBMGEWXLFE-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.36
Rot. Bonds3

About 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile

2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile (PubChem CID 172634504) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
PubChem CID172634504
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
SMILESCc1ccccc1CNc1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C16H14N4/c1-11-5-2-3-6-13(11)10-18-16-19-14-8-4-7-12(9-17)15(14)20-16/h2-8H,10H2,1H3,(H2,18,19,20)
InChIKeyOONPEBMGEWXLFE-UHFFFAOYSA-N
XLogP3.36
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile 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-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile (CID 172634504) is 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile is Cc1ccccc1CNc1nc2c(C#N)cccc2[nH]1.
What is the InChIKey of 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile?
The InChIKey is OONPEBMGEWXLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-11-5-2-3-6-13(11)10-18-16-19-14-8-4-7-12(9-17)15(14)20-16/h2-8H,10H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile?
2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 172634504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).