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

• ChemBase ID: 27030
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1(c(ccc(c1)CNC(=O)CCl)OC)OC
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14ClNO3/c1-15-9-4-3-8(5-10(9)16-2)7-13-11(14)6-12/h3-5H,6-7H2,1-2H3,(H,13,14)
• InChIKey: CETPWRGZGWGPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65836-72-8
• MDL Number: MFCD01733639
• PubChem SID: 160990337
• PubChem CID: 2392259

CALCULATED PROPERTIES

• Acid pKa: 12.662519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1398621
• LogD (pH = 7.4): 1.13986
• Log P: 1.1398622
• Molar Refractivity: 61.6548 cm^3
• Polarizability: 23.970469 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false