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

• ChemBase ID: 253971
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C1(C(NC(=O)CCl)c2ccc(cc2)OC)CC1
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)OC)C1CC1
• InChI: InChI=1S/C13H16ClNO2/c1-17-11-6-4-10(5-7-11)13(9-2-3-9)15-12(16)8-14/h4-7,9,13H,2-3,8H2,1H3,(H,15,16)
• InChIKey: QTACPWXJDSRIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00263892
• PubChem SID: 164309881
• PubChem CID: 42940861

CALCULATED PROPERTIES

• Acid pKa: 11.634457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1378775
• LogD (pH = 7.4): 2.1378553
• Log P: 2.1378777
• Molar Refractivity: 66.8038 cm^3
• Polarizability: 26.206642 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%