3,7-diazabicyclo[3.3.1]nonane

• ChemBase ID: 282843
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N1CC2CC(CNC2)C1
• Canonical SMILES: N1CC2CNCC(C1)C2
• InChI: InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2
• InChIKey: PTPQJKANBKHDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3,7-diazabicyclo[3.3.1]nonane
• Synonyms: 3,7-diazabicyclo[3.3.1]nonane

Database IDs

• MDL Number: MFCD20441703
• PubChem SID: 180668374
• PubChem CID: 192720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.490174
• LogD (pH = 7.4): -4.5367403
• Log P: -0.5585348
• Molar Refractivity: 37.6092 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.611

Product Information

• Purity: 95%