3-chloro-N-[2-methyl-6-(propan-2-yl)phenyl]propanamide

• ChemBase ID: 311920
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(NC(=O)CCCl)c(C(C)C)cccc1C
• Canonical SMILES: ClCCC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C13H18ClNO/c1-9(2)11-6-4-5-10(3)13(11)15-12(16)7-8-14/h4-6,9H,7-8H2,1-3H3,(H,15,16)
• InChIKey: HJOYSVHQOMIWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-methyl-6-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-(2-isopropyl-6-methylphenyl)propanamide
• Synonyms: 3-chloro-N-(2-isopropyl-6-methylphenyl)propanamide

Database IDs

• CAS Number: 546079-44-1
• MDL Number: MFCD03393888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7437432
• LogD (pH = 7.4): 3.7437432
• Log P: 3.7437432
• Molar Refractivity: 69.6056 cm^3
• Polarizability: 26.074724 Å^3
• Polar Surface Area: 29.1 Å^2