9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane

C11H22N2 — CID 82240951

IUPAC9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCC(C)N1C2CCNCC1CC2
InChIInChI=1S/C11H22N2/c1-3-9(2)13-10-4-5-11(13)8-12-7-6-10/h9-12H,3-8H2,1-2H3
InChIKeyVILMFZPFRRJEPF-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.61
Rot. Bonds2

About 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane

9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 82240951) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID82240951
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCC(C)N1C2CCNCC1CC2
InChIInChI=1S/C11H22N2/c1-3-9(2)13-10-4-5-11(13)8-12-7-6-10/h9-12H,3-8H2,1-2H3
InChIKeyVILMFZPFRRJEPF-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane (CID 82240951) is 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane is CCC(C)N1C2CCNCC1CC2.
What is the InChIKey of 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is VILMFZPFRRJEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-3-9(2)13-10-4-5-11(13)8-12-7-6-10/h9-12H,3-8H2,1-2H3.
What are the key properties of 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 182.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 82240951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).