3-chloro-N-(2,6-diethylphenyl)propanamide

• ChemBase ID: 28228
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(NC(=O)CCCl)c(cccc1CC)CC
• Canonical SMILES: ClCCC(=O)Nc1c(CC)cccc1CC
• InChI: InChI=1S/C13H18ClNO/c1-3-10-6-5-7-11(4-2)13(10)15-12(16)8-9-14/h5-7H,3-4,8-9H2,1-2H3,(H,15,16)
• InChIKey: KGBSCAFXQQKLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 544423-20-3
• MDL Number: MFCD03377045
• PubChem SID: 160991535
• PubChem CID: 4285219

CALCULATED PROPERTIES

• Acid pKa: 14.324007
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9012928
• LogD (pH = 7.4): 3.9012928
• Log P: 3.9012928
• Molar Refractivity: 69.658 cm^3
• Polarizability: 26.074718 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false