N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 310351
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: N12CC(NCc3cnccc3)C(CC2)CC1
• Canonical SMILES: c1ccc(cn1)CNC1CN2CCC1CC2
• InChI: InChI=1S/C13H19N3/c1-2-11(8-14-5-1)9-15-13-10-16-6-3-12(13)4-7-16/h1-2,5,8,12-13,15H,3-4,6-7,9-10H2
• InChIKey: XZATXEKZESYHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-(pyridin-3-ylmethyl)quinuclidin-3-amine

Database IDs

• MDL Number: MFCD09055372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5427501
• LogD (pH = 7.4): -1.1815332
• Log P: 0.6895712
• Molar Refractivity: 65.1194 cm^3
• Polarizability: 25.771235 Å^3
• Polar Surface Area: 28.16 Å^2