2-chloro-N-[2-(3-methylphenoxy)ethyl]propanamide

• ChemBase ID: 253871
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NCCOc1cc(ccc1)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCCOc1cccc(c1)C
• InChI: InChI=1S/C12H16ClNO2/c1-9-4-3-5-11(8-9)16-7-6-14-12(15)10(2)13/h3-5,8,10H,6-7H2,1-2H3,(H,14,15)
• InChIKey: OGFFRLJBTDEZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3-methylphenoxy)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(3-methylphenoxy)ethyl]propanamide
• Synonyms: 2-chloro-N-[2-(3-methylphenoxy)ethyl]propanamide

Database IDs

• MDL Number: MFCD13195797
• PubChem SID: 164309781
• PubChem CID: 45791357

CALCULATED PROPERTIES

• Acid pKa: 13.138759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4569669
• LogD (pH = 7.4): 2.4569662
• Log P: 2.4569669
• Molar Refractivity: 64.2031 cm^3
• Polarizability: 25.022017 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.793

Product Information

• Purity: 95%