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

• ChemBase ID: 253914
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C)C(Cl)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C(Cl)C)C
• InChI: InChI=1S/C13H18ClNO3/c1-9(14)13(16)15(2)8-10-5-6-11(17-3)12(7-10)18-4/h5-7,9H,8H2,1-4H3
• InChIKey: MWTSJKVLXYMPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11547004
• PubChem SID: 164309824
• PubChem CID: 43132166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9323025
• LogD (pH = 7.4): 1.9323025
• Log P: 1.9323025
• Molar Refractivity: 71.0454 cm^3
• Polarizability: 27.633026 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%