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

• ChemBase ID: 270220
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(NC(CO)C)c1ccc(N)cc1
• Canonical SMILES: OCC(NC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H14N2O2/c1-7(6-13)12-10(14)8-2-4-9(11)5-3-8/h2-5,7,13H,6,11H2,1H3,(H,12,14)
• InChIKey: CBWVIPNZKXTHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12183942
• PubChem SID: 164326130
• PubChem CID: 285179

CALCULATED PROPERTIES

• Acid pKa: 15.035111
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.058180038
• LogD (pH = 7.4): -0.05493234
• Log P: -0.054890767
• Molar Refractivity: 55.4446 cm^3
• Polarizability: 20.453842 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%