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

• ChemBase ID: 62489
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: c1(c(ccc(c1)CCNC(=O)CCl)OC)OC
• Canonical SMILES: ClCC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H16ClNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
• InChIKey: WWBJEBQJHYKQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• Synonyms: 2-Chloro-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide

Database IDs

• MDL Number: MFCD00187582
• PubChem SID: 162028228
• PubChem CID: 26622

CALCULATED PROPERTIES

• Acid pKa: 12.950377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4285233
• LogD (pH = 7.4): 1.4285222
• Log P: 1.4285233
• Molar Refractivity: 66.4098 cm^3
• Polarizability: 25.802269 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false