3-chloro-N-(2-ethylphenyl)propanamide

• ChemBase ID: 60539
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: N(C(=O)CCCl)c1c(CC)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C11H14ClNO/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: WJYUVJJTIGOUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-ethylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-ethylphenyl)propanamide
• Synonyms: 3-Chloro-N-(2-ethylphenyl)propanamide

Database IDs

• CAS Number: 349090-40-0
• MDL Number: MFCD02286127
• PubChem SID: 162026280
• PubChem CID: 3680694

CALCULATED PROPERTIES

• Acid pKa: 14.233601
• 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: 22.47253 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