2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide

• ChemBase ID: 253890
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(C(NC(=O)C(Cl)C)C)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(NC(=O)C(Cl)C)C)OC
• InChI: InChI=1S/C13H18ClNO3/c1-8(14)13(16)15-9(2)11-7-10(17-3)5-6-12(11)18-4/h5-9H,1-4H3,(H,15,16)
• InChIKey: FPWVMSYDJHLVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD12496834
• PubChem SID: 164309800
• PubChem CID: 43424732

CALCULATED PROPERTIES

• Acid pKa: 11.543831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.125201
• LogD (pH = 7.4): 2.1251738
• Log P: 2.1252015
• Molar Refractivity: 70.5675 cm^3
• Polarizability: 27.630518 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.409

Product Information

• Purity: 95%