2-chloro-N-[1-(2-methylphenyl)propan-2-yl]acetamide

• ChemBase ID: 260702
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(NC(Cc1c(C)cccc1)C)CCl
• Canonical SMILES: ClCC(=O)NC(Cc1ccccc1C)C
• InChI: InChI=1S/C12H16ClNO/c1-9-5-3-4-6-11(9)7-10(2)14-12(15)8-13/h3-6,10H,7-8H2,1-2H3,(H,14,15)
• InChIKey: IFOPZGCPCZOVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12798935
• PubChem SID: 164316612
• PubChem CID: 50986589

CALCULATED PROPERTIES

• Acid pKa: 13.465302
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6738622
• LogD (pH = 7.4): 2.673862
• Log P: 2.6738622
• Molar Refractivity: 62.9434 cm^3
• Polarizability: 24.32523 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%