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

• ChemBase ID: 22651
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OC(C(=O)Nc1cccc(c1)N)C
• InChI: InChI=1S/C16H18N2O3/c1-11(21-15-9-4-3-8-14(15)20-2)16(19)18-13-7-5-6-12(17)10-13/h3-11H,17H2,1-2H3,(H,18,19)
• InChIKey: WSGRQBTZQHVUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09736636
• PubChem SID: 160985958
• PubChem CID: 16789860

CALCULATED PROPERTIES

• Acid pKa: 12.715065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3020706
• LogD (pH = 7.4): 2.3099236
• Log P: 2.310027
• Molar Refractivity: 82.5406 cm^3
• Polarizability: 30.979652 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false