2-chloro-N-[cyclopropyl(phenyl)methyl]acetamide

• ChemBase ID: 253984
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C1(C(NC(=O)CCl)c2ccccc2)CC1
• Canonical SMILES: ClCC(=O)NC(c1ccccc1)C1CC1
• InChI: InChI=1S/C12H14ClNO/c13-8-11(15)14-12(10-6-7-10)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,14,15)
• InChIKey: KQLGOYCOSZJVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643919
• PubChem SID: 164309894
• PubChem CID: 43244649

CALCULATED PROPERTIES

• Acid pKa: 11.852162
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.295549
• LogD (pH = 7.4): 2.2955353
• Log P: 2.295549
• Molar Refractivity: 60.3406 cm^3
• Polarizability: 23.67434 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%