5-amino-N-cyclopropyl-2-(methylamino)benzamide

• ChemBase ID: 120859
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(C(=O)NC2CC2)c(ccc(c1)N)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)NC1CC1)N
• InChI: InChI=1S/C11H15N3O/c1-13-10-5-2-7(12)6-9(10)11(15)14-8-3-4-8/h2,5-6,8,13H,3-4,12H2,1H3,(H,14,15)
• InChIKey: OBDMXGKIJIAELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-cyclopropyl-2-(methylamino)benzamide
• IUPAC Traditional name: 5-amino-N-cyclopropyl-2-(methylamino)benzamide
• Synonyms: 5-amino-N-cyclopropyl-2-(methylamino)benzamide

Database IDs

• PubChem SID: 162215212
• PubChem CID: 56761043

CALCULATED PROPERTIES

• Acid pKa: 15.54221
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.67302096
• LogD (pH = 7.4): 0.80500513
• Log P: 0.8069789
• Molar Refractivity: 62.1385 cm^3
• Polarizability: 22.0798 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true