2-chloro-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide

• ChemBase ID: 251558
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(CN(C(=O)CCl)C)cc(c(cc1C)OC)OC
• Canonical SMILES: Cc1cc(OC)c(cc1CN(C(=O)CCl)C)OC
• InChI: InChI=1S/C13H18ClNO3/c1-9-5-11(17-3)12(18-4)6-10(9)8-15(2)13(16)7-14/h5-6H,7-8H2,1-4H3
• InChIKey: OLUZWIPSNLGZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-(4,5-dimethoxy-2-methylbenzyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD08271750
• PubChem SID: 164307468
• PubChem CID: 9317210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8769596
• LogD (pH = 7.4): 1.8769596
• Log P: 1.8769596
• Molar Refractivity: 71.5927 cm^3
• Polarizability: 27.55758 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%