3-azabicyclo[3.3.1]nonane

• ChemBase ID: 282225
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: N1CC2CC(C1)CCC2
• Canonical SMILES: C1CC2CNCC(C1)C2
• InChI: InChI=1S/C8H15N/c1-2-7-4-8(3-1)6-9-5-7/h7-9H,1-6H2
• InChIKey: XAIUACHCJPWUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3-azabicyclo[3.3.1]nonane
• Synonyms: 3-azabicyclo[3.3.1]nonane

Database IDs

• CAS Number: 280-70-6
• MDL Number: MFCD13178853
• PubChem SID: 180667756
• PubChem CID: 42603

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8674421
• LogD (pH = 7.4): -1.539188
• Log P: 1.3682761
• Molar Refractivity: 38.5774 cm^3
• Polarizability: 15.551486 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%