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

• ChemBase ID: 234048
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N(c1c(C(C)C)cccc1C)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1c(C)cccc1C(C)C)Cl
• InChI: InChI=1S/C13H18ClNO/c1-8(2)11-7-5-6-9(3)12(11)15-13(16)10(4)14/h5-8,10H,1-4H3,(H,15,16)
• InChIKey: AKLKTQNAKIHBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336115
• PubChem SID: 164289958
• PubChem CID: 3859248

CALCULATED PROPERTIES

• Acid pKa: 13.499627
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.075495
• LogD (pH = 7.4): 4.0754943
• Log P: 4.075495
• Molar Refractivity: 69.4001 cm^3
• Polarizability: 26.078213 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%