N-methyl-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 273434
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N12CC(C(CC1)CC2)NC
• Canonical SMILES: CNC1CN2CCC1CC2
• InChI: InChI=1S/C8H16N2/c1-9-8-6-10-4-2-7(8)3-5-10/h7-9H,2-6H2,1H3
• InChIKey: UWBYHCLTULMDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-methyl-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-methyl-1-azabicyclo[2.2.2]octan-3-amine

Database IDs

• MDL Number: MFCD09054812
• PubChem SID: 164329344
• PubChem CID: 19775384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.285585
• LogD (pH = 7.4): -2.581903
• Log P: 0.18277054
• Molar Refractivity: 42.6637 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%