2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

• ChemBase ID: 260596
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: N(C(c1c(OC)cccc1)C)(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(C(c1ccccc1OC)C)C
• InChI: InChI=1S/C12H16ClNO2/c1-9(14(2)12(15)8-13)10-6-4-5-7-11(10)16-3/h4-7,9H,8H2,1-3H3
• InChIKey: FNPUQTZECOTDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD12798902
• PubChem SID: 164316506
• PubChem CID: 50989192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9377844
• LogD (pH = 7.4): 1.9377844
• Log P: 1.9377844
• Molar Refractivity: 64.5071 cm^3
• Polarizability: 25.091404 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%