N-(5-amino-2-methylphenyl)-2-(2,4-di-tert-butylphenoxy)acetamide

• ChemBase ID: 22795
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: c1(cc(C(C)(C)C)ccc1OCC(=O)Nc1cc(N)ccc1C)C(C)(C)C
• Canonical SMILES: O=C(Nc1cc(N)ccc1C)COc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-15-8-10-17(24)13-19(15)25-21(26)14-27-20-11-9-16(22(2,3)4)12-18(20)23(5,6)7/h8-13H,14,24H2,1-7H3,(H,25,26)
• InChIKey: SMSOETFRDXBHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997156
• PubChem SID: 160986102
• PubChem CID: 28306385

CALCULATED PROPERTIES

• Acid pKa: 12.586758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.479152
• LogD (pH = 7.4): 5.5021634
• Log P: 5.5024676
• Molar Refractivity: 113.9565 cm^3
• Polarizability: 42.972065 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false