3-chloro-N-ethyl-N-phenylpropanamide

• ChemBase ID: 60558
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(N(c1ccccc1)CC)CCCl
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCCl
• InChI: InChI=1S/C11H14ClNO/c1-2-13(11(14)8-9-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: UXMLUSLRVFUINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-ethyl-N-phenylpropanamide
• IUPAC Traditional name: 3-chloro-N-ethyl-N-phenylpropanamide
• Synonyms: 3-Chloro-N-ethyl-N-phenylpropanamide

Database IDs

• CAS Number: 100129-45-1
• MDL Number: MFCD02973606
• PubChem SID: 162026299
• PubChem CID: 3271269

CALCULATED PROPERTIES

• Acid pKa: 19.014025
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2061868
• LogD (pH = 7.4): 2.2061868
• Log P: 2.2061868
• Molar Refractivity: 58.2381 cm^3
• Polarizability: 22.54811 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false