N-(4-aminophenyl)-2-[4-(propan-2-yl)phenoxy]propanamide

• ChemBase ID: 23419
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1ccc(N)cc1)C(Oc1ccc(cc1)C(C)C)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)C(C)C)C)Nc1ccc(cc1)N
• InChI: InChI=1S/C18H22N2O2/c1-12(2)14-4-10-17(11-5-14)22-13(3)18(21)20-16-8-6-15(19)7-9-16/h4-13H,19H2,1-3H3,(H,20,21)
• InChIKey: WDNHQOOGFPKEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-[4-(propan-2-yl)phenoxy]propanamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(4-isopropylphenoxy)propanamide
• Synonyms: N-(4-Aminophenyl)-2-(4-isopropylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09735435
• PubChem SID: 160986726
• PubChem CID: 16788666

CALCULATED PROPERTIES

• Acid pKa: 13.339774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7032957
• LogD (pH = 7.4): 3.7125869
• Log P: 3.7127073
• Molar Refractivity: 90.2682 cm^3
• Polarizability: 33.90884 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