1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonane

• ChemBase ID: 18483
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: C12(CC(CN(C1)C)(CNC2)C)C
• Canonical SMILES: CN1CC2(C)CNCC(C1)(C2)C
• InChI: InChI=1S/C10H20N2/c1-9-4-10(2,6-11-5-9)8-12(3)7-9/h11H,4-8H2,1-3H3
• InChIKey: MABDHNXQYBSZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonane
• Synonyms: 1,3,5-Trimethyl-3,7-diaza-bicyclo[3.3.1]nonane; 1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonane; (1R,5S)-1,3,5-trimethyl-3,7-diazabicyclo[3.3.1]nonane

Database IDs

• CAS Number: 169177-35-9
• MDL Number: MFCD08274643
• PubChem SID: 160981790
• PubChem CID: 2868122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6962347
• LogD (pH = 7.4): -2.4957626
• Log P: 0.8092163
• Molar Refractivity: 51.5897 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false