3-amino-2-hydroxy-N-methyl-N-(propan-2-yl)benzamide

• ChemBase ID: 796759
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(c(ccc1)N)O)C(=O)N(C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cccc(c1O)N)C)C
• InChI: InChI=1S/C11H16N2O2/c1-7(2)13(3)11(15)8-5-4-6-9(12)10(8)14/h4-7,14H,12H2,1-3H3
• InChIKey: RBISUDUPJHZIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-hydroxy-N-methyl-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-amino-2-hydroxy-N-isopropyl-N-methylbenzamide
• Synonyms: 3-AMino-2-hydroxy-N-isopropyl-N-MethylbenzaMide

Database IDs

• CAS Number: 473730-93-7

CALCULATED PROPERTIES

• Acid pKa: 9.021746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5569088
• LogD (pH = 7.4): 1.5517852
• Log P: 1.56213
• Molar Refractivity: 60.7785 cm^3
• Polarizability: 22.279158 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%