N-(4-chloro-2-methylphenyl)-2-cyanobutanamide

C12H13ClN2O — CID 55207021

IUPACN-(4-chloro-2-methylphenyl)-2-cyanobutanamide
SMILESCCC(C#N)C(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C12H13ClN2O/c1-3-9(7-14)12(16)15-11-5-4-10(13)6-8(11)2/h4-6,9H,3H2,1-2H3,(H,15,16)
InChIKeyLNIWRLWYBIGEQQ-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.14
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-2-cyanobutanamide

N-(4-chloro-2-methylphenyl)-2-cyanobutanamide (PubChem CID 55207021) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-cyanobutanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-cyanobutanamide
PubChem CID55207021
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC NameN-(4-chloro-2-methylphenyl)-2-cyanobutanamide
SMILESCCC(C#N)C(=O)Nc1ccc(Cl)cc1C
InChIInChI=1S/C12H13ClN2O/c1-3-9(7-14)12(16)15-11-5-4-10(13)6-8(11)2/h4-6,9H,3H2,1-2H3,(H,15,16)
InChIKeyLNIWRLWYBIGEQQ-UHFFFAOYSA-N
XLogP3.14
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(4-chloro-2-methylphenyl)-2-cyanobutanamide 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

N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107
N-(2-bromo-4-chlorophenyl)-2-cyanopentanamide
CID 81271570
N-(2-chloro-4-methoxyphenyl)-2-cyanobutanamide
CID 115188142
N-(4-chloro-2-methylphenyl)-2,2-difluoroacetamide
CID 103605147
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38020183
N'-butan-2-yl-N-(4-chloro-2-methylphenyl)propanediamide
CID 108941850
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
CID 114009708
2-cyano-N-(4-methoxy-2,3-dimethylphenyl)butanamide
CID 115188138
2-(aminomethyl)-N-(4-chloro-2-methylphenyl)pentanamide
CID 65225535
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
(2R)-N-(4-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 894853
(2R)-N-(4-chloro-2-methylphenyl)-2-(3-chlorophenoxy)butanamide
CID 28632431

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-cyanobutanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-cyanobutanamide (CID 55207021) is N-(4-chloro-2-methylphenyl)-2-cyanobutanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-cyanobutanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-cyanobutanamide is CCC(C#N)C(=O)Nc1ccc(Cl)cc1C.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-cyanobutanamide?
The InChIKey is LNIWRLWYBIGEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-9(7-14)12(16)15-11-5-4-10(13)6-8(11)2/h4-6,9H,3H2,1-2H3,(H,15,16).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-cyanobutanamide?
N-(4-chloro-2-methylphenyl)-2-cyanobutanamide has a molecular weight of 236.70 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-cyanobutanamide is sourced from PubChem (CID 55207021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).