3-pentyl-3,6-diazabicyclo[3.2.2]nonane

C12H24N2 — CID 68531684

IUPAC3-pentyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCCCN1CC2CCC(C1)NC2
InChIInChI=1S/C12H24N2/c1-2-3-4-7-14-9-11-5-6-12(10-14)13-8-11/h11-13H,2-10H2,1H3
InChIKeyHCCSHVBZGFEJPP-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.86
Rot. Bonds4

About 3-pentyl-3,6-diazabicyclo[3.2.2]nonane

3-pentyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 68531684) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 3-pentyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-pentyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID68531684
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name3-pentyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCCCN1CC2CCC(C1)NC2
InChIInChI=1S/C12H24N2/c1-2-3-4-7-14-9-11-5-6-12(10-14)13-8-11/h11-13H,2-10H2,1H3
InChIKeyHCCSHVBZGFEJPP-UHFFFAOYSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methylpiperidin-1-yl)methyl]azepane
CID 17389613
6-(3-Fluoro-1-propan-2-ylpiperidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 68278043
6-[1-(1-Fluoropropan-2-yl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
CID 68278045
8,8-Difluoro-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 156119848
2-[(3-Methylpiperidin-1-yl)methyl]azepane
CID 17389963
1,5-Diazatricyclo[4.4.1.03,8]undecane
CID 91249004
N-(2,2,2-trifluoroethyl)-1-azabicyclo[3.2.2]nonan-4-amine
CID 83822792
N-(3,3,3-trifluoropropyl)-1-azabicyclo[3.2.2]nonan-4-amine
CID 83824440
9-Amino-1-methyl-3,6-diazahomoadamantane
CID 602208
3-Methyl-3,6-diazabicyclo[3.2.2]nonane
CID 13999275
3-Methyl-3,6-diazabicyclo[3.2.2]nonane;dihydrobromide
CID 13999276
6-Methyl-3,6-diazabicyclo[3.2.2]nonane
CID 13999277

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of 3-pentyl-3,6-diazabicyclo[3.2.2]nonane (CID 68531684) is 3-pentyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-pentyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for 3-pentyl-3,6-diazabicyclo[3.2.2]nonane is CCCCCN1CC2CCC(C1)NC2.
What is the InChIKey of 3-pentyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is HCCSHVBZGFEJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-2-3-4-7-14-9-11-5-6-12(10-14)13-8-11/h11-13H,2-10H2,1H3.
What are the key properties of 3-pentyl-3,6-diazabicyclo[3.2.2]nonane?
3-pentyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 196.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 68531684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).