{1-azabicyclo[2.2.2]octan-4-yl}methanamine

• ChemBase ID: 798263
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: C(N)C12CCN(CC1)CC2
• Canonical SMILES: NCC12CCN(CC1)CC2
• InChI: InChI=1S/C8H16N2/c9-7-8-1-4-10(5-2-8)6-3-8/h1-7,9H2
• InChIKey: LCFNGTOKBVGQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-azabicyclo[2.2.2]octan-4-yl}methanamine
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-4-ylmethanamine
• Synonyms: quinuclidin-4-ylMethanaMine

Database IDs

• CAS Number: 67496-78-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.710992
• LogD (pH = 7.4): -5.254906
• Log P: -0.23358402
• Molar Refractivity: 42.8544 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%