2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide

• ChemBase ID: 251674
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: c1(C(NC(=O)CCl)C)c(ccc(c1)OC)OC
• Canonical SMILES: CC(c1cc(OC)ccc1OC)NC(=O)CCl
• InChI: InChI=1S/C12H16ClNO3/c1-8(14-12(15)7-13)10-6-9(16-2)4-5-11(10)17-3/h4-6,8H,7H2,1-3H3,(H,14,15)
• InChIKey: KJGIQORERUZKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD05667048
• PubChem SID: 164307584
• PubChem CID: 16226951

CALCULATED PROPERTIES

• Acid pKa: 11.57856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5564369
• LogD (pH = 7.4): 1.5564116
• Log P: 1.5564371
• Molar Refractivity: 66.0736 cm^3
• Polarizability: 25.797815 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%