9-benzyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 281652
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(C2CCC1CNCC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C2CCNCC1CC2
• InChI: InChI=1S/C14H20N2/c1-2-4-12(5-3-1)11-16-13-6-7-14(16)10-15-9-8-13/h1-5,13-15H,6-11H2
• InChIKey: WJNTXJZFBOWQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: 9-benzyl-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: 9-benzyl-3,9-diazabicyclo[4.2.1]nonane

Database IDs

• CAS Number: 108437-46-3
• MDL Number: MFCD13196463
• PubChem SID: 180667183
• PubChem CID: 22057906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5506876
• LogD (pH = 7.4): -1.4623458
• Log P: 1.9640056
• Molar Refractivity: 67.1029 cm^3
• Polarizability: 26.704157 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%; 98%