2-chloro-N-[1-(2-methoxyphenyl)ethyl]propanamide

• ChemBase ID: 253860
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NC(c1c(OC)cccc1)C)C(Cl)C
• Canonical SMILES: COc1ccccc1C(NC(=O)C(Cl)C)C
• InChI: InChI=1S/C12H16ClNO2/c1-8(13)12(15)14-9(2)10-6-4-5-7-11(10)16-3/h4-9H,1-3H3,(H,14,15)
• InChIKey: NTCAEUMLAVILFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD11643902
• PubChem SID: 164309770
• PubChem CID: 43132160

CALCULATED PROPERTIES

• Acid pKa: 11.73255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2828724
• LogD (pH = 7.4): 2.2828548
• Log P: 2.2828727
• Molar Refractivity: 64.1043 cm^3
• Polarizability: 25.092377 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%