2-chloro-N-(4-methoxyphenyl)butanamide

• ChemBase ID: 252201
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(Nc1ccc(cc1)OC)C(Cl)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)OC)Cl
• InChI: InChI=1S/C11H14ClNO2/c1-3-10(12)11(14)13-8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14)
• InChIKey: WBMSGSBWCBXINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxyphenyl)butanamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxyphenyl)butanamide
• Synonyms: 2-chloro-N-(4-methoxyphenyl)butanamide

Database IDs

• CAS Number: 915922-30-4
• MDL Number: MFCD02285982
• PubChem SID: 164308111
• PubChem CID: 16227123

CALCULATED PROPERTIES

• Acid pKa: 13.81479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6819153
• LogD (pH = 7.4): 2.6819153
• Log P: 2.6819153
• Molar Refractivity: 61.1553 cm^3
• Polarizability: 23.248749 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%