N-(4-cyanophenyl)-2-methylpropanamide

• ChemBase ID: 253281
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(=O)(Nc1ccc(C#N)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H12N2O/c1-8(2)11(14)13-10-5-3-9(7-12)4-6-10/h3-6,8H,1-2H3,(H,13,14)
• InChIKey: WQZFOMXBTXLFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyanophenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(4-cyanophenyl)-2-methylpropanamide
• Synonyms: N-(4-cyanophenyl)-2-methylpropanamide

Database IDs

• CAS Number: 113715-23-4
• MDL Number: MFCD09040418
• PubChem SID: 164309191
• PubChem CID: 16227730

CALCULATED PROPERTIES

• Acid pKa: 13.76429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3105745
• LogD (pH = 7.4): 2.3105743
• Log P: 2.3105745
• Molar Refractivity: 55.844 cm^3
• Polarizability: 20.717686 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%