3-chloro-N-(2-ethyl-6-methylphenyl)propanamide

• ChemBase ID: 60538
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(NC(=O)CCCl)c(cccc1CC)C
• Canonical SMILES: ClCCC(=O)Nc1c(C)cccc1CC
• InChI: InChI=1S/C12H16ClNO/c1-3-10-6-4-5-9(2)12(10)14-11(15)7-8-13/h4-6H,3,7-8H2,1-2H3,(H,14,15)
• InChIKey: GAXIAWWBGISFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-ethyl-6-methylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-ethyl-6-methylphenyl)propanamide
• Synonyms: 3-Chloro-N-(2-ethyl-6-methylphenyl)propanamide

Database IDs

• CAS Number: 349097-68-3
• MDL Number: MFCD01352242
• PubChem SID: 162026279
• PubChem CID: 3685789

CALCULATED PROPERTIES

• Acid pKa: 14.396926
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4567242
• LogD (pH = 7.4): 3.4567242
• Log P: 3.4567242
• Molar Refractivity: 65.057 cm^3
• Polarizability: 24.235722 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