N-(5-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)propanamide

• ChemBase ID: 22798
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(Nc1cc(N)ccc1C)C(Oc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)C(C)(C)C)C)Nc1cc(N)ccc1C
• InChI: InChI=1S/C20H26N2O2/c1-13-6-9-16(21)12-18(13)22-19(23)14(2)24-17-10-7-15(8-11-17)20(3,4)5/h6-12,14H,21H2,1-5H3,(H,22,23)
• InChIKey: UHLYXWNSSKTNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-(4-tert-butylphenoxy)propanamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-[4-(tert-butyl)-phenoxy]propanamide

Database IDs

• MDL Number: MFCD09997158
• PubChem SID: 160986105
• PubChem CID: 46735789

CALCULATED PROPERTIES

• Acid pKa: 12.7783375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5000863
• LogD (pH = 7.4): 4.5258355
• Log P: 4.5261755
• Molar Refractivity: 99.7845 cm^3
• Polarizability: 37.518517 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