(1s,5s)-3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonane

• ChemBase ID: 44345
• Molecular Formular: C15H30N2
• Molecular Mass: 238.4121
• Monoisotopic Mass: 238.24089897
• SMILES: N1(C[C@H]2CN(C[C@@H](C1)C2)CCCC)CCCC
• Canonical SMILES: CCCCN1C[C@@H]2CN(C[C@H](C1)C2)CCCC
• InChI: InChI=1S/C15H30N2/c1-3-5-7-16-10-14-9-15(11-16)13-17(12-14)8-6-4-2/h14-15H,3-13H2,1-2H3
• InChIKey: QEZOCSVNNUPJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: (1s,5s)-3,7-dibutyl-3,7-diazabicyclo[3.3.1]nonane
• Synonyms: 3,7-Dibutyl-3,7-diazabicyclo[3.3.1]nonane

Database IDs

• MDL Number: MFCD09027161
• PubChem SID: 162049108
• PubChem CID: 47337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.04779
• LogD (pH = 7.4): -0.31433672
• Log P: 2.855359
• Molar Refractivity: 75.9458 cm^3
• Polarizability: 29.996716 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C @ 0.3 mbar; 105°C/0.3mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%