N-(4-cyanophenyl)-2-cyclopentylacetamide

• ChemBase ID: 271498
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: C(=O)(Nc1ccc(C#N)cc1)CC1CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C14H16N2O/c15-10-12-5-7-13(8-6-12)16-14(17)9-11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,17)
• InChIKey: LTOVIXLGCKJPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09951681
• PubChem SID: 164327408
• PubChem CID: 24711765

CALCULATED PROPERTIES

• Acid pKa: 13.884524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9245875
• LogD (pH = 7.4): 2.9245872
• Log P: 2.9245875
• Molar Refractivity: 67.8189 cm^3
• Polarizability: 25.514967 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.283

Product Information

• Purity: 95%