2-chloro-N-[1-(2-ethoxyphenyl)propyl]acetamide

• ChemBase ID: 260659
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1(C(NC(=O)CCl)CC)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(NC(=O)CCl)CC
• InChI: InChI=1S/C13H18ClNO2/c1-3-11(15-13(16)9-14)10-7-5-6-8-12(10)17-4-2/h5-8,11H,3-4,9H2,1-2H3,(H,15,16)
• InChIKey: COCIFBANUQYAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-ethoxyphenyl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-ethoxyphenyl)propyl]acetamide
• Synonyms: 2-chloro-N-[1-(2-ethoxyphenyl)propyl]acetamide

Database IDs

• MDL Number: MFCD18838639
• PubChem SID: 164316569
• PubChem CID: 54592489

CALCULATED PROPERTIES

• Acid pKa: 11.803532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5934386
• LogD (pH = 7.4): 2.5934236
• Log P: 2.5934389
• Molar Refractivity: 68.883 cm^3
• Polarizability: 26.92755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%