2-chloro-N-(2-methoxy-5-methylphenyl)propanamide

• ChemBase ID: 251714
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: N(C(=O)C(Cl)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Cl)C)C
• InChI: InChI=1S/C11H14ClNO2/c1-7-4-5-10(15-3)9(6-7)13-11(14)8(2)12/h4-6,8H,1-3H3,(H,13,14)
• InChIKey: PTWOSQAFEUCGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methoxy-5-methylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-methoxy-5-methylphenyl)propanamide
• Synonyms: 2-chloro-N-(2-methoxy-5-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD09040363
• PubChem SID: 164307624
• PubChem CID: 16226975

CALCULATED PROPERTIES

• Acid pKa: 11.914263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6728141
• LogD (pH = 7.4): 2.6728017
• Log P: 2.6728144
• Molar Refractivity: 61.6725 cm^3
• Polarizability: 23.175478 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.287

Product Information

• Purity: 95%