3-chloro-N-(4-ethoxyphenyl)propanamide

• ChemBase ID: 118875
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(Nc1ccc(cc1)OCC)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)OCC
• InChI: InChI=1S/C11H14ClNO2/c1-2-15-10-5-3-9(4-6-10)13-11(14)7-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: YPPVRXZDDYKNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-ethoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(4-ethoxyphenyl)propanamide
• Synonyms: 3-chloro-N-(4-ethoxyphenyl)propanamide

Database IDs

• CAS Number: 19314-15-9
• MDL Number: MFCD00087032
• PubChem SID: 162102608
• PubChem CID: 4538692

CALCULATED PROPERTIES

• Acid pKa: 14.716481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1844494
• LogD (pH = 7.4): 2.1844494
• Log P: 2.1844494
• Molar Refractivity: 61.5854 cm^3
• Polarizability: 23.245121 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.01
• Hydrophobicity(logP): 2.357

Product Information

• Purity: 95%; 95+%