3-chloro-N-(2,5-dimethoxyphenyl)propanamide

• ChemBase ID: 60528
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1(NC(=O)CCCl)cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCCl)OC
• InChI: InChI=1S/C11H14ClNO3/c1-15-8-3-4-10(16-2)9(7-8)13-11(14)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: QLZAYTWEEVKOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,5-dimethoxyphenyl)propanamide
• Synonyms: 3-Chloro-N-(2,5-dimethoxyphenyl)propanamide

Database IDs

• CAS Number: 154343-50-7
• MDL Number: MFCD01336998
• PubChem SID: 162026269
• PubChem CID: 532061

CALCULATED PROPERTIES

• Acid pKa: 12.203538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6699702
• LogD (pH = 7.4): 1.6699637
• Log P: 1.6699702
• Molar Refractivity: 63.3 cm^3
• Polarizability: 23.95912 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false