N-(4-amino-2-methylphenyl)-2-(4-ethylphenoxy)propanamide

• ChemBase ID: 23093
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(Oc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)Nc1ccc(cc1C)N)C
• InChI: InChI=1S/C18H22N2O2/c1-4-14-5-8-16(9-6-14)22-13(3)18(21)20-17-10-7-15(19)11-12(17)2/h5-11,13H,4,19H2,1-3H3,(H,20,21)
• InChIKey: FCWNTNCVIMVYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(4-ethylphenoxy)propanamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(4-ethylphenoxy)propanamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-(4-ethylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09742495
• PubChem SID: 160986400
• PubChem CID: 16795669

CALCULATED PROPERTIES

• Acid pKa: 13.368461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.923139
• LogD (pH = 7.4): 3.9389043
• Log P: 3.9391096
• Molar Refractivity: 90.7608 cm^3
• Polarizability: 33.832054 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