3-benzyl-3,9-diazabicyclo[3.3.2]decane

• ChemBase ID: 259422
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: N1(CC2CNC(C1)CCC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CC2CCCC(C1)CN2
• InChI: InChI=1S/C15H22N2/c1-2-5-13(6-3-1)10-17-11-14-7-4-8-15(12-17)16-9-14/h1-3,5-6,14-16H,4,7-12H2
• InChIKey: JDYIDFQYKVUYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3,9-diazabicyclo[3.3.2]decane
• IUPAC Traditional name: 3-benzyl-3,9-diazabicyclo[3.3.2]decane
• Synonyms: 3-benzyl-3,9-diazabicyclo[3.3.2]decane

Database IDs

• MDL Number: MFCD10686962
• PubChem SID: 164315332
• PubChem CID: 43431749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.160797
• LogD (pH = 7.4): -1.0799453
• Log P: 2.393369
• Molar Refractivity: 71.7785 cm^3
• Polarizability: 28.551031 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%