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

• ChemBase ID: 285255
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N1(C2CCC1CNCC2)C
• Canonical SMILES: CN1C2CCNCC1CC2
• InChI: InChI=1S/C8H16N2/c1-10-7-2-3-8(10)6-9-5-4-7/h7-9H,2-6H2,1H3
• InChIKey: NRCDIJJTFDJACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102547-84-2
• MDL Number: MFCD13192515
• PubChem SID: 180670786
• PubChem CID: 13973730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.3556085
• LogD (pH = 7.4): -3.3267279
• Log P: 0.23953246
• Molar Refractivity: 42.4903 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%; 98%