3-cyano-N-(3,4-dimethylphenyl)butanamide

C13H16N2O — CID 82113806

IUPAC3-cyano-N-(3,4-dimethylphenyl)butanamide
SMILESCc1ccc(NC(=O)CC(C)C#N)cc1C
InChIInChI=1S/C13H16N2O/c1-9(8-14)6-13(16)15-12-5-4-10(2)11(3)7-12/h4-5,7,9H,6H2,1-3H3,(H,15,16)
InChIKeyQKGJDHOPXWCTTP-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.79
Rot. Bonds3

About 3-cyano-N-(3,4-dimethylphenyl)butanamide

3-cyano-N-(3,4-dimethylphenyl)butanamide (PubChem CID 82113806) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-cyano-N-(3,4-dimethylphenyl)butanamide.

Molecular Properties

Compound Name3-cyano-N-(3,4-dimethylphenyl)butanamide
PubChem CID82113806
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-cyano-N-(3,4-dimethylphenyl)butanamide
SMILESCc1ccc(NC(=O)CC(C)C#N)cc1C
InChIInChI=1S/C13H16N2O/c1-9(8-14)6-13(16)15-12-5-4-10(2)11(3)7-12/h4-5,7,9H,6H2,1-3H3,(H,15,16)
InChIKeyQKGJDHOPXWCTTP-UHFFFAOYSA-N
XLogP2.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-cyano-N-(3,4-dimethylphenyl)butanamide 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-bromo-3-methylphenyl)-3-cyanobutanamide
CID 82124267
3-cyano-N-(4-propan-2-ylphenyl)butanamide
CID 82115706
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
(3S)-N-(3,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708025
(3R)-N-(3,4-dimethylphenyl)-3-(3-methylpyrazol-1-yl)butanamide
CID 92708194
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
N-(3,4-dimethylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244448
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
N'-butan-2-yl-N-(3,4-dimethylphenyl)propanediamide
CID 108941829
2-(2-aminoethylamino)-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 3369054
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
N-(3,4-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032012

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3,4-dimethylphenyl)butanamide?
The IUPAC name of 3-cyano-N-(3,4-dimethylphenyl)butanamide (CID 82113806) is 3-cyano-N-(3,4-dimethylphenyl)butanamide.
What is the SMILES notation for 3-cyano-N-(3,4-dimethylphenyl)butanamide?
The canonical SMILES for 3-cyano-N-(3,4-dimethylphenyl)butanamide is Cc1ccc(NC(=O)CC(C)C#N)cc1C.
What is the InChIKey of 3-cyano-N-(3,4-dimethylphenyl)butanamide?
The InChIKey is QKGJDHOPXWCTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(8-14)6-13(16)15-12-5-4-10(2)11(3)7-12/h4-5,7,9H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-cyano-N-(3,4-dimethylphenyl)butanamide?
3-cyano-N-(3,4-dimethylphenyl)butanamide has a molecular weight of 216.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3,4-dimethylphenyl)butanamide is sourced from PubChem (CID 82113806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).