2-(4-aminophenyl)-N-(1-hydroxybutan-2-yl)acetamide

• ChemBase ID: 276613
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(NC(CO)CC)Cc1ccc(N)cc1
• Canonical SMILES: CCC(NC(=O)Cc1ccc(cc1)N)CO
• InChI: InChI=1S/C12H18N2O2/c1-2-11(8-15)14-12(16)7-9-3-5-10(13)6-4-9/h3-6,11,15H,2,7-8,13H2,1H3,(H,14,16)
• InChIKey: CWAMRZVAWRJAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-(1-hydroxybutan-2-yl)acetamide
• IUPAC Traditional name: 2-(4-aminophenyl)-N-(1-hydroxybutan-2-yl)acetamide
• Synonyms: 2-(4-aminophenyl)-N-(1-hydroxybutan-2-yl)acetamide

Database IDs

• MDL Number: MFCD12183882
• PubChem SID: 164332523
• PubChem CID: 43498489

CALCULATED PROPERTIES

• Acid pKa: 15.023055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4231911
• LogD (pH = 7.4): 0.4474783
• Log P: 0.447797
• Molar Refractivity: 64.02 cm^3
• Polarizability: 24.34358 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -0.078

Product Information

• Purity: 95%