2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide

• ChemBase ID: 251566
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H18ClNO3/c1-4-15(13(16)8-14)9-10-5-6-11(17-2)12(7-10)18-3/h5-7H,4,8-9H2,1-3H3
• InChIKey: MCJIAIWOYWHMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
• Synonyms: 2-chloro-N-(3,4-dimethoxybenzyl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD08271737
• PubChem SID: 164307476
• PubChem CID: 9317164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7203462
• LogD (pH = 7.4): 1.7203462
• Log P: 1.7203462
• Molar Refractivity: 71.3001 cm^3
• Polarizability: 27.632088 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%