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

• ChemBase ID: 230905
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: c1(c(ccc(c1)CCNC(=O)CCl)OCC)OCC
• Canonical SMILES: CCOc1cc(CCNC(=O)CCl)ccc1OCC
• InChI: InChI=1S/C14H20ClNO3/c1-3-18-12-6-5-11(9-13(12)19-4-2)7-8-16-14(17)10-15/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,16,17)
• InChIKey: ZQUNBDHAPOPRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34162-19-1
• MDL Number: MFCD03964639
• PubChem SID: 164286815
• PubChem CID: 2384471

CALCULATED PROPERTIES

• Acid pKa: 13.129771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1421392
• LogD (pH = 7.4): 2.1421385
• Log P: 2.1421392
• Molar Refractivity: 75.907 cm^3
• Polarizability: 29.467154 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.348

Product Information

• Purity: 95%