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

• ChemBase ID: 23056
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(Oc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OC(C(=O)Nc1ccc(cc1C)N)C
• InChI: InChI=1S/C17H20N2O2/c1-11-4-7-15(8-5-11)21-13(3)17(20)19-16-9-6-14(18)10-12(16)2/h4-10,13H,18H2,1-3H3,(H,19,20)
• InChIKey: KRQSSVYSYGGQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805038
• PubChem SID: 160986363
• PubChem CID: 20120748

CALCULATED PROPERTIES

• Acid pKa: 13.368461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4785411
• LogD (pH = 7.4): 3.4943352
• Log P: 3.494541
• Molar Refractivity: 86.1598 cm^3
• Polarizability: 31.98944 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