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

• ChemBase ID: 243758
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C12H16ClNO3/c1-14(12(15)7-13)8-9-4-5-10(16-2)11(6-9)17-3/h4-6H,7-8H2,1-3H3
• InChIKey: CKWIAWRSUYRDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655250
• PubChem SID: 164299668
• PubChem CID: 4961733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3635381
• LogD (pH = 7.4): 1.3635381
• Log P: 1.3635381
• Molar Refractivity: 66.5515 cm^3
• Polarizability: 25.800308 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%