3-chloro-N-[4-(propan-2-yl)phenyl]propanamide

• ChemBase ID: 28227
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(Nc1ccc(cc1)C(C)C)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H16ClNO/c1-9(2)10-3-5-11(6-4-10)14-12(15)7-8-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
• InChIKey: MEAPRSDUXBHXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-(4-isopropylphenyl)propanamide
• Synonyms: 3-Chloro-N-(4-isopropylphenyl)propanamide

Database IDs

• CAS Number: 20331-13-9
• MDL Number: MFCD01336907
• PubChem SID: 160991534
• PubChem CID: 4410651

CALCULATED PROPERTIES

• Acid pKa: 14.44292
• 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: 24.309877 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false