2-chloro-N-[1-(3,4-dipropoxyphenyl)ethyl]acetamide

• ChemBase ID: 245218
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: N(C(=O)CCl)C(c1cc(c(cc1)OCCC)OCCC)C
• Canonical SMILES: CCCOc1cc(ccc1OCCC)C(NC(=O)CCl)C
• InChI: InChI=1S/C16H24ClNO3/c1-4-8-20-14-7-6-13(10-15(14)21-9-5-2)12(3)18-16(19)11-17/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: IMXMBMCNUQNDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655267
• PubChem SID: 164301128
• PubChem CID: 4961834

CALCULATED PROPERTIES

• Acid pKa: 12.088412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3150978
• LogD (pH = 7.4): 3.31509
• Log P: 3.3150978
• Molar Refractivity: 84.6188 cm^3
• Polarizability: 33.135426 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.646

Product Information

• Purity: 95%