2-chloro-N-(4-acetamido-3-methylphenyl)propanamide

• ChemBase ID: 62533
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: C(=O)(Nc1cc(c(NC(=O)C)cc1)C)C(Cl)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)NC(=O)C(Cl)C
• InChI: InChI=1S/C12H15ClN2O2/c1-7-6-10(15-12(17)8(2)13)4-5-11(7)14-9(3)16/h4-6,8H,1-3H3,(H,14,16)(H,15,17)
• InChIKey: KRKFRBLGCWXUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-acetamido-3-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-acetamido-3-methylphenyl)propanamide
• Synonyms: N-(4-Acetylamino-3-methyl-phenyl)-2-chloro-propionamide

Database IDs

• MDL Number: MFCD02225617
• PubChem SID: 162028272
• PubChem CID: 3135502

CALCULATED PROPERTIES

• Acid pKa: 13.453301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.068196
• LogD (pH = 7.4): 2.0681956
• Log P: 2.068196
• Molar Refractivity: 70.0723 cm^3
• Polarizability: 25.551964 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false