2-chloro-N-[cyclopropyl(4-methylphenyl)methyl]acetamide

• ChemBase ID: 253976
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: C1(C(NC(=O)CCl)c2ccc(cc2)C)CC1
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C13H16ClNO/c1-9-2-4-10(5-3-9)13(11-6-7-11)15-12(16)8-14/h2-5,11,13H,6-8H2,1H3,(H,15,16)
• InChIKey: QUKJMGDPNLXOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[cyclopropyl(4-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[cyclopropyl(4-methylphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[cyclopropyl(4-methylphenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD09971337
• PubChem SID: 164309886
• PubChem CID: 42940862

CALCULATED PROPERTIES

• Acid pKa: 11.968572
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8089702
• LogD (pH = 7.4): 2.80896
• Log P: 2.8089705
• Molar Refractivity: 65.3818 cm^3
• Polarizability: 25.43684 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%