3-benzyl-3,9-diazabicyclo[3.3.1]nonane

• ChemBase ID: 118520
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(CC2NC(C1)CCC2)Cc1ccccc1
• Canonical SMILES: C1CC2NC(C1)CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-14(11-16)15-13/h1-3,5-6,13-15H,4,7-11H2
• InChIKey: FYSCXTRDKBSUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3,9-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 3-benzyl-3,9-diazabicyclo[3.3.1]nonane
• Synonyms: 3-Benzyl-3,9-diaza-bicyclo[3.3.1]nonane dihydrochloride; 3-benzyl-3,9-diazabicyclo[3.3.1]nonane

Database IDs

• MDL Number: MFCD20441692
• PubChem SID: 162106931
• PubChem CID: 49657956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1731888
• LogD (pH = 7.4): 0.1480154
• Log P: 2.3486145
• Molar Refractivity: 66.8385 cm^3
• Polarizability: 26.70416 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.748

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl