3-amino-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 123803
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(NC1CC1)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)C(=O)NC1CC1
• InChI: InChI=1S/C11H14N2O2/c1-15-10-5-2-7(6-9(10)12)11(14)13-8-3-4-8/h2,5-6,8H,3-4,12H2,1H3,(H,13,14)
• InChIKey: YFKWIIUCAHLWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropyl-4-methoxybenzamide
• IUPAC Traditional name: 3-amino-N-cyclopropyl-4-methoxybenzamide
• Synonyms: 3-amino-N-cyclopropyl-4-methoxybenzamide

Database IDs

• CAS Number: 312629-04-2
• MDL Number: MFCD09046427
• PubChem SID: 162218156
• PubChem CID: 11148432

CALCULATED PROPERTIES

• Acid pKa: 15.305121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52421194
• LogD (pH = 7.4): 0.5265002
• Log P: 0.5265295
• Molar Refractivity: 58.4079 cm^3
• Polarizability: 21.625547 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true