2-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide

• ChemBase ID: 260695
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(cc(c(cc1C)OC)OC)C(NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(c1cc(OC)c(cc1C)OC)C
• InChI: InChI=1S/C13H18ClNO3/c1-8-5-11(17-3)12(18-4)6-10(8)9(2)15-13(16)7-14/h5-6,9H,7H2,1-4H3,(H,15,16)
• InChIKey: YNFAXAPFGSXDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD18785439
• PubChem SID: 164316605
• PubChem CID: 54592500

CALCULATED PROPERTIES

• Acid pKa: 11.861851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0698583
• LogD (pH = 7.4): 2.0698452
• Log P: 2.0698586
• Molar Refractivity: 71.1148 cm^3
• Polarizability: 27.557213 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%