2-chloro-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide

• ChemBase ID: 244798
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC)C)CCl
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CCl)C
• InChI: InChI=1S/C12H16ClNO2/c1-3-16-11-6-4-10(5-7-11)9-14(2)12(15)8-13/h4-7H,3,8-9H2,1-2H3
• InChIKey: WENQZSFKNAKBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-(4-ethoxybenzyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD06385599
• PubChem SID: 164300708
• PubChem CID: 2496513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8780174
• LogD (pH = 7.4): 1.8780174
• Log P: 1.8780174
• Molar Refractivity: 64.8369 cm^3
• Polarizability: 25.091413 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%