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

• ChemBase ID: 235726
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: N1C2CN(CCC1CC2)CC
• Canonical SMILES: CCN1CCC2NC(C1)CC2
• InChI: InChI=1S/C9H18N2/c1-2-11-6-5-8-3-4-9(7-11)10-8/h8-10H,2-7H2,1H3
• InChIKey: LIWDBILSDMYGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196440
• PubChem SID: 164291636
• PubChem CID: 71755572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.099796
• LogD (pH = 7.4): -2.5036614
• Log P: 0.5963404
• Molar Refractivity: 47.2389 cm^3
• Polarizability: 18.918522 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%