2-chloro-N-[1-(4-methylphenyl)propyl]acetamide

• ChemBase ID: 239405
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)CCl
• InChI: InChI=1S/C12H16ClNO/c1-3-11(14-12(15)8-13)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,14,15)
• InChIKey: HFIHDKIZXHPSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-methylphenyl)propyl]acetamide

Database IDs

• MDL Number: MFCD06655217
• PubChem SID: 164295315
• PubChem CID: 4868368

CALCULATED PROPERTIES

• Acid pKa: 12.214766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9077234
• LogD (pH = 7.4): 2.9077175
• Log P: 2.9077234
• Molar Refractivity: 62.7124 cm^3
• Polarizability: 24.322626 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%