2-chloro-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 260563
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: N(C(=O)CCl)C(c1cc(c(cc1)OCC)OC)C
• Canonical SMILES: CCOc1ccc(cc1OC)C(NC(=O)CCl)C
• InChI: InChI=1S/C13H18ClNO3/c1-4-18-11-6-5-10(7-12(11)17-3)9(2)15-13(16)8-14/h5-7,9H,4,8H2,1-3H3,(H,15,16)
• InChIKey: MVDICWLBXBYBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD18483132
• PubChem SID: 164316473
• PubChem CID: 54592462

CALCULATED PROPERTIES

• Acid pKa: 11.851607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.913245
• LogD (pH = 7.4): 1.9132315
• Log P: 1.9132451
• Molar Refractivity: 70.8222 cm^3
• Polarizability: 27.631548 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%