2-chloro-N-[2-(4-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 251715
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NCCc1ccc(cc1)OC)C(Cl)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C(Cl)C
• InChI: InChI=1S/C12H16ClNO2/c1-9(13)12(15)14-8-7-10-3-5-11(16-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)
• InChIKey: BHALFLNGLIZOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-methoxyphenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[2-(4-methoxyphenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD09397811
• PubChem SID: 164307625
• PubChem CID: 16226976

CALCULATED PROPERTIES

• Acid pKa: 13.15447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1549587
• LogD (pH = 7.4): 2.1549582
• Log P: 2.154959
• Molar Refractivity: 64.4405 cm^3
• Polarizability: 25.094524 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%