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

• ChemBase ID: 311932
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(NC(=O)CCCl)c(C(C)C)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C12H16ClNO/c1-9(2)10-5-3-4-6-11(10)14-12(15)7-8-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
• InChIKey: DDVNYPWZRZDETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-(2-isopropylphenyl)propanamide
• Synonyms: 3-chloro-N-(2-isopropylphenyl)propanamide

Database IDs

• CAS Number: 560078-34-4
• MDL Number: MFCD03076228

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.230322
• LogD (pH = 7.4): 3.230322
• Log P: 3.230322
• Molar Refractivity: 64.5644 cm^3
• Polarizability: 24.310865 Å^3
• Polar Surface Area: 29.1 Å^2