2-pentyl-1,4-diazabicyclo[2.2.2]octane

C11H22N2 — CID 66810184

IUPAC2-pentyl-1,4-diazabicyclo[2.2.2]octane
SMILESCCCCCC1CN2CCN1CC2
InChIInChI=1S/C11H22N2/c1-2-3-4-5-11-10-12-6-8-13(11)9-7-12/h11H,2-10H2,1H3
InChIKeyBHCKOXBXLFQFHQ-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.57
Rot. Bonds4

About 2-pentyl-1,4-diazabicyclo[2.2.2]octane

2-pentyl-1,4-diazabicyclo[2.2.2]octane (PubChem CID 66810184) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-pentyl-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-pentyl-1,4-diazabicyclo[2.2.2]octane
PubChem CID66810184
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name2-pentyl-1,4-diazabicyclo[2.2.2]octane
SMILESCCCCCC1CN2CCN1CC2
InChIInChI=1S/C11H22N2/c1-2-3-4-5-11-10-12-6-8-13(11)9-7-12/h11H,2-10H2,1H3
InChIKeyBHCKOXBXLFQFHQ-UHFFFAOYSA-N
XLogP1.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-pentyl-1,4-diazabicyclo[2.2.2]octane (CID 66810184) is 2-pentyl-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-pentyl-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-pentyl-1,4-diazabicyclo[2.2.2]octane is CCCCCC1CN2CCN1CC2.
What is the InChIKey of 2-pentyl-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is BHCKOXBXLFQFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-2-3-4-5-11-10-12-6-8-13(11)9-7-12/h11H,2-10H2,1H3.
What are the key properties of 2-pentyl-1,4-diazabicyclo[2.2.2]octane?
2-pentyl-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 182.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 66810184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).