3-ethyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane

• ChemBase ID: 31727
• Molecular Formular: C11H22N2
• Molecular Mass: 182.30578
• Monoisotopic Mass: 182.17829871
• SMILES: C12(CC(CN(C1)CC)(CNC2)C)C
• Canonical SMILES: CCN1CC2(C)CNCC(C1)(C2)C
• InChI: InChI=1S/C11H22N2/c1-4-13-8-10(2)5-11(3,9-13)7-12-6-10/h12H,4-9H2,1-3H3
• InChIKey: IQSHXHMFRKXLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3-ethyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
• Synonyms: 3-Ethyl-1,5-dimethyl-3,7-diaza-bicyclo[3.3.1]-nonane

Database IDs

• MDL Number: MFCD09880309
• PubChem SID: 160995034
• PubChem CID: 43818986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.55582
• LogD (pH = 7.4): -2.3490107
• Log P: 1.1660242
• Molar Refractivity: 56.3383 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false