N-(3-aminophenyl)-2-(2-methylphenoxy)propanamide

• ChemBase ID: 22645
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1c(C)cccc1)C
• Canonical SMILES: Nc1cccc(c1)NC(=O)C(Oc1ccccc1C)C
• InChI: InChI=1S/C16H18N2O2/c1-11-6-3-4-9-15(11)20-12(2)16(19)18-14-8-5-7-13(17)10-14/h3-10,12H,17H2,1-2H3,(H,18,19)
• InChIKey: RELXDQUUBJCRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09739463
• PubChem SID: 160985952
• PubChem CID: 16792656

CALCULATED PROPERTIES

• Acid pKa: 12.715858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9717743
• LogD (pH = 7.4): 2.9809985
• Log P: 2.9811194
• Molar Refractivity: 81.1186 cm^3
• Polarizability: 30.22627 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false