2-(4-aminophenyl)-N-tert-butylacetamide

• ChemBase ID: 256060
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(NC(C)(C)C)Cc1ccc(N)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N)NC(C)(C)C
• InChI: InChI=1S/C12H18N2O/c1-12(2,3)14-11(15)8-9-4-6-10(13)7-5-9/h4-7H,8,13H2,1-3H3,(H,14,15)
• InChIKey: SXIHUFHYSBSZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-tert-butylacetamide
• IUPAC Traditional name: 2-(4-aminophenyl)-N-tert-butylacetamide
• Synonyms: 2-(4-aminophenyl)-N-(tert-butyl)acetamide

Database IDs

• MDL Number: MFCD09044738
• PubChem SID: 164311970
• PubChem CID: 16772423

CALCULATED PROPERTIES

• Acid pKa: 16.007166
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2183993
• LogD (pH = 7.4): 1.2523111
• Log P: 1.2527612
• Molar Refractivity: 62.5905 cm^3
• Polarizability: 23.725336 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%