4-butoxy-1,8-diazabicyclo[6.1.0]nonane

C11H22N2O — CID 69083810

IUPAC4-butoxy-1,8-diazabicyclo[6.1.0]nonane
SMILESCCCCOC1CCCN2CN2CC1
InChIInChI=1S/C11H22N2O/c1-2-3-9-14-11-5-4-7-12-10-13(12)8-6-11/h11H,2-10H2,1H3
InChIKeyHYIMGZYUFWCEBZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.85
Rot. Bonds4

About 4-butoxy-1,8-diazabicyclo[6.1.0]nonane

4-butoxy-1,8-diazabicyclo[6.1.0]nonane (PubChem CID 69083810) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-butoxy-1,8-diazabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name4-butoxy-1,8-diazabicyclo[6.1.0]nonane
PubChem CID69083810
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-butoxy-1,8-diazabicyclo[6.1.0]nonane
SMILESCCCCOC1CCCN2CN2CC1
InChIInChI=1S/C11H22N2O/c1-2-3-9-14-11-5-4-7-12-10-13(12)8-6-11/h11H,2-10H2,1H3
InChIKeyHYIMGZYUFWCEBZ-UHFFFAOYSA-N
XLogP1.85
TPSA15.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,8-diazabicyclo[6.1.0]nonane?
The IUPAC name of 4-butoxy-1,8-diazabicyclo[6.1.0]nonane (CID 69083810) is 4-butoxy-1,8-diazabicyclo[6.1.0]nonane.
What is the SMILES notation for 4-butoxy-1,8-diazabicyclo[6.1.0]nonane?
The canonical SMILES for 4-butoxy-1,8-diazabicyclo[6.1.0]nonane is CCCCOC1CCCN2CN2CC1.
What is the InChIKey of 4-butoxy-1,8-diazabicyclo[6.1.0]nonane?
The InChIKey is HYIMGZYUFWCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-3-9-14-11-5-4-7-12-10-13(12)8-6-11/h11H,2-10H2,1H3.
What are the key properties of 4-butoxy-1,8-diazabicyclo[6.1.0]nonane?
4-butoxy-1,8-diazabicyclo[6.1.0]nonane has a molecular weight of 198.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,8-diazabicyclo[6.1.0]nonane is sourced from PubChem (CID 69083810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).