N-(3-aminophenyl)-2-(2,4-di-tert-butylphenoxy)acetamide

• ChemBase ID: 22691
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: c1(cc(C(C)(C)C)ccc1OCC(=O)Nc1cc(N)ccc1)C(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)N)COc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C22H30N2O2/c1-21(2,3)15-10-11-19(18(12-15)22(4,5)6)26-14-20(25)24-17-9-7-8-16(23)13-17/h7-13H,14,23H2,1-6H3,(H,24,25)
• InChIKey: INPSCMKGGIYSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(2,4-di-tert-butylphenoxy)acetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(2,4-di-tert-butylphenoxy)acetamide
• Synonyms: N-(3-Aminophenyl)-2-[2,4-di(tert-butyl)phenoxy]-acetamide

Database IDs

• MDL Number: MFCD09997111
• PubChem SID: 160985998
• PubChem CID: 28306319

CALCULATED PROPERTIES

• Acid pKa: 12.554644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.980274
• LogD (pH = 7.4): 4.9889317
• Log P: 4.9890466
• Molar Refractivity: 108.9153 cm^3
• Polarizability: 41.206417 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false