2-(4-aminophenyl)-N-(propan-2-yl)acetamide

• ChemBase ID: 255732
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(NC(C)C)Cc1ccc(N)cc1
• Canonical SMILES: CC(NC(=O)Cc1ccc(cc1)N)C
• InChI: InChI=1S/C11H16N2O/c1-8(2)13-11(14)7-9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: GUKTXWPNNUNUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(4-aminophenyl)-N-isopropylacetamide
• Synonyms: 2-(4-aminophenyl)-N-isopropylacetamide

Database IDs

• MDL Number: MFCD09044155
• PubChem SID: 164311642
• PubChem CID: 16771848

CALCULATED PROPERTIES

• Acid pKa: 16.06577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.93874604
• LogD (pH = 7.4): 0.971747
• Log P: 0.9721846
• Molar Refractivity: 57.9523 cm^3
• Polarizability: 21.881826 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.301

Product Information

• Purity: 95%