2-chloro-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 253853
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(NCc1cc(OC)ccc1)C(Cl)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)C(Cl)C
• InChI: InChI=1S/C11H14ClNO2/c1-8(12)11(14)13-7-9-4-3-5-10(6-9)15-2/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: BUBSXOOGFLDARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 2-chloro-N-[(3-methoxyphenyl)methyl]propanamide

Database IDs

• MDL Number: MFCD11643899
• PubChem SID: 164309763
• PubChem CID: 43244621

CALCULATED PROPERTIES

• Acid pKa: 12.871455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8662976
• LogD (pH = 7.4): 1.8662963
• Log P: 1.8662976
• Molar Refractivity: 59.6855 cm^3
• Polarizability: 23.257694 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%