4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}benzamide dihydrochloride

• ChemBase ID: 277177
• Molecular Formular: C14H21Cl2N3O
• Molecular Mass: 318.24204
• Monoisotopic Mass: 317.10616767
• SMILES: C(=O)(NC1CN2CCC1CC2)c1ccc(N)cc1.Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)N)NC1CN2CCC1CC2.Cl.Cl
• InChI: InChI=1S/C14H19N3O.2ClH/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17;;/h1-4,10,13H,5-9,15H2,(H,16,18);2*1H
• InChIKey: DUGTUNDFHALGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}benzamide dihydrochloride
• IUPAC Traditional name: 4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}benzamide dihydrochloride
• Synonyms: 4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}benzamide dihydrochloride

Database IDs

• MDL Number: MFCD19686347
• PubChem SID: 164333087
• PubChem CID: 54594533

CALCULATED PROPERTIES

• Acid pKa: 15.832734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8176302
• LogD (pH = 7.4): -0.058867205
• Log P: 0.59428525
• Molar Refractivity: 72.7038 cm^3
• Polarizability: 27.257801 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%