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

• ChemBase ID: 251730
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C(=O)(NCc1cc(c(cc1)OC)OC)C(Cl)C
• Canonical SMILES: COc1cc(CNC(=O)C(Cl)C)ccc1OC
• InChI: InChI=1S/C12H16ClNO3/c1-8(13)12(15)14-7-9-4-5-10(16-2)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H,14,15)
• InChIKey: SNOXETBALUKUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01698701
• PubChem SID: 164307640
• PubChem CID: 3062196

CALCULATED PROPERTIES

• Acid pKa: 12.714948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7086264
• LogD (pH = 7.4): 1.7086245
• Log P: 1.7086264
• Molar Refractivity: 66.1487 cm^3
• Polarizability: 25.801273 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%