3-chloro-N-(3-ethylphenyl)propanamide

• ChemBase ID: 28278
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCCl
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C11H14ClNO/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12/h3-5,8H,2,6-7H2,1H3,(H,13,14)
• InChIKey: KBVOIUIGETVACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-ethylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-ethylphenyl)propanamide
• Synonyms: 3-Chloro-N-(3-ethylphenyl)propanamide

Database IDs

• CAS Number: 573997-99-6
• MDL Number: MFCD01337291
• PubChem SID: 160991585
• PubChem CID: 4982821

CALCULATED PROPERTIES

• Acid pKa: 14.151034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9433029
• LogD (pH = 7.4): 2.9433026
• Log P: 2.9433029
• Molar Refractivity: 60.0158 cm^3
• Polarizability: 22.471968 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false