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

• ChemBase ID: 124275
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(c1cc(c(OC(C)C)cc1)N)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)OC(C)C
• InChI: InChI=1S/C11H16N2O2/c1-7(2)15-10-5-4-8(6-9(10)12)11(14)13-3/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: IBNIMGLZSFUBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-methyl-4-(propan-2-yloxy)benzamide
• IUPAC Traditional name: 3-amino-4-isopropoxy-N-methylbenzamide
• Synonyms: 3-amino-4-isopropoxy-N-methylbenzamide

Database IDs

• PubChem SID: 162218628
• PubChem CID: 37912846

CALCULATED PROPERTIES

• Acid pKa: 15.117585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83193105
• LogD (pH = 7.4): 0.83431745
• Log P: 0.83434796
• Molar Refractivity: 60.3641 cm^3
• Polarizability: 22.34714 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true