2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile

C15H13ClN2O — CID 62302270

IUPAC2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile
SMILESCOc1ccc(Nc2cc(C)ccc2C#N)cc1Cl
InChIInChI=1S/C15H13ClN2O/c1-10-3-4-11(9-17)14(7-10)18-12-5-6-15(19-2)13(16)8-12/h3-8,18H,1-2H3
InChIKeyMKTUGLGKKXBKPO-UHFFFAOYSA-N
MW272.74 g/mol
LogP4.27
Rot. Bonds3

About 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile

2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile (PubChem CID 62302270) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile
PubChem CID62302270
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile
SMILESCOc1ccc(Nc2cc(C)ccc2C#N)cc1Cl
InChIInChI=1S/C15H13ClN2O/c1-10-3-4-11(9-17)14(7-10)18-12-5-6-15(19-2)13(16)8-12/h3-8,18H,1-2H3
InChIKeyMKTUGLGKKXBKPO-UHFFFAOYSA-N
XLogP4.27
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-chloro-4-methoxyanilino)-4-methoxybenzonitrile
CID 81299476
2-(3-chloro-4-methoxyanilino)-5-fluorobenzonitrile
CID 55231919
4-chloro-2-(4-chloro-3-methoxyanilino)benzonitrile
CID 107621927
2-chloro-4-(2,4-dimethylanilino)benzonitrile
CID 55194599
2-(3-chloroanilino)-4-methylbenzonitrile
CID 55194414
2-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 55195753
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126
2-(5-chloro-2,4-dimethoxyanilino)-5-methylbenzonitrile
CID 107926886
2-[4-(dimethylamino)anilino]-4-methylbenzonitrile
CID 55057077
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile (CID 62302270) is 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile is COc1ccc(Nc2cc(C)ccc2C#N)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile?
The InChIKey is MKTUGLGKKXBKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-10-3-4-11(9-17)14(7-10)18-12-5-6-15(19-2)13(16)8-12/h3-8,18H,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile?
2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile has a molecular weight of 272.74 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile is sourced from PubChem (CID 62302270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).