N-(3-aminophenyl)-2-(4-ethylphenoxy)propanamide

• ChemBase ID: 22679
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)Nc1cccc(c1)N)C
• InChI: InChI=1S/C17H20N2O2/c1-3-13-7-9-16(10-8-13)21-12(2)17(20)19-15-6-4-5-14(18)11-15/h4-12H,3,18H2,1-2H3,(H,19,20)
• InChIKey: XOTNPGOJHRZEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(4-ethylphenoxy)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(4-ethylphenoxy)propanamide
• Synonyms: N-(3-Aminophenyl)-2-(4-ethylphenoxy)propanamide

Database IDs

• MDL Number: MFCD09739208
• PubChem SID: 160985986
• PubChem CID: 16792403

CALCULATED PROPERTIES

• Acid pKa: 12.71595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4157012
• LogD (pH = 7.4): 3.4255588
• Log P: 3.425688
• Molar Refractivity: 85.7196 cm^3
• Polarizability: 32.06717 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false