4-amino-N-(1-hydroxybutan-2-yl)benzamide

• ChemBase ID: 270369
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(NC(CO)CC)c1ccc(N)cc1
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1)N)CO
• InChI: InChI=1S/C11H16N2O2/c1-2-10(7-14)13-11(15)8-3-5-9(12)6-4-8/h3-6,10,14H,2,7,12H2,1H3,(H,13,15)
• InChIKey: GAMWLCYIWNUQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1-hydroxybutan-2-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(1-hydroxybutan-2-yl)benzamide
• Synonyms: 4-amino-N-(1-hydroxybutan-2-yl)benzamide

Database IDs

• MDL Number: MFCD01056259
• PubChem SID: 164326279
• PubChem CID: 3147218

CALCULATED PROPERTIES

• Acid pKa: 15.027497
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.46416008
• LogD (pH = 7.4): 0.46758774
• Log P: 0.46763164
• Molar Refractivity: 59.9686 cm^3
• Polarizability: 22.2907 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%