2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

• ChemBase ID: 253837
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(NCCc1cc(c(cc1)OC)OC)C(Cl)C
• Canonical SMILES: COc1cc(CCNC(=O)C(Cl)C)ccc1OC
• InChI: InChI=1S/C13H18ClNO3/c1-9(14)13(16)15-7-6-10-4-5-11(17-2)12(8-10)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
• InChIKey: MMWIZVNHBDQQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00170054
• PubChem SID: 164309747
• PubChem CID: 214761

CALCULATED PROPERTIES

• Acid pKa: 12.990618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9972875
• LogD (pH = 7.4): 1.9972866
• Log P: 1.9972876
• Molar Refractivity: 70.9037 cm^3
• Polarizability: 27.634996 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%