3-chloro-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 60530
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C11H14ClNO3/c1-15-8-3-4-9(10(7-8)16-2)13-11(14)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: FDZXCZHTVPOSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-Chloro-N-(2,4-dimethoxyphenyl)propanamide

Database IDs

• CAS Number: 349097-71-8
• MDL Number: MFCD02973794
• PubChem SID: 162026271
• PubChem CID: 5187352

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.6699702
• LogD (pH = 7.4): 1.6699685
• Log P: 1.6699702
• Molar Refractivity: 63.3 cm^3
• Polarizability: 23.95935 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.768936
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false