3-amino-4-(propan-2-yloxy)benzamide

• ChemBase ID: 123590
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(c(OC(C)C)cc1)N)N
• Canonical SMILES: CC(Oc1ccc(cc1N)C(=O)N)C
• InChI: InChI=1S/C10H14N2O2/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,11H2,1-2H3,(H2,12,13)
• InChIKey: OJMUMSABCFJGDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(propan-2-yloxy)benzamide
• IUPAC Traditional name: 3-amino-4-isopropoxybenzamide
• Synonyms: 3-amino-4-isopropoxybenzamide

Database IDs

• PubChem SID: 162217943
• PubChem CID: 37912838

CALCULATED PROPERTIES

• Acid pKa: 14.753555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60835373
• LogD (pH = 7.4): 0.6106426
• Log P: 0.6106719
• Molar Refractivity: 55.4674 cm^3
• Polarizability: 20.510141 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true