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

• ChemBase ID: 251725
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)C(Cl)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H14ClNO3/c1-7(12)11(14)13-8-4-5-9(15-2)10(6-8)16-3/h4-7H,1-3H3,(H,13,14)
• InChIKey: YCZXDCKFGWWNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444165
• PubChem SID: 164307635
• PubChem CID: 16226984

CALCULATED PROPERTIES

• Acid pKa: 13.448633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0017216
• LogD (pH = 7.4): 2.0017214
• Log P: 2.0017216
• Molar Refractivity: 63.0945 cm^3
• Polarizability: 23.962887 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.053

Product Information

• Purity: 95%