1-pentyl-3,8-diazabicyclo[3.2.1]octane

C11H22N2 — CID 67761500

IUPAC1-pentyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCC12CCC(CNC1)N2
InChIInChI=1S/C11H22N2/c1-2-3-4-6-11-7-5-10(13-11)8-12-9-11/h10,12-13H,2-9H2,1H3
InChIKeyMNIGQSRBDDBJDH-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.66
Rot. Bonds4

About 1-pentyl-3,8-diazabicyclo[3.2.1]octane

1-pentyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 67761500) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-pentyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-pentyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID67761500
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name1-pentyl-3,8-diazabicyclo[3.2.1]octane
SMILESCCCCCC12CCC(CNC1)N2
InChIInChI=1S/C11H22N2/c1-2-3-4-6-11-7-5-10(13-11)8-12-9-11/h10,12-13H,2-9H2,1H3
InChIKeyMNIGQSRBDDBJDH-UHFFFAOYSA-N
XLogP1.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
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 1-pentyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 1-pentyl-3,8-diazabicyclo[3.2.1]octane (CID 67761500) is 1-pentyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 1-pentyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 1-pentyl-3,8-diazabicyclo[3.2.1]octane is CCCCCC12CCC(CNC1)N2.
What is the InChIKey of 1-pentyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is MNIGQSRBDDBJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-2-3-4-6-11-7-5-10(13-11)8-12-9-11/h10,12-13H,2-9H2,1H3.
What are the key properties of 1-pentyl-3,8-diazabicyclo[3.2.1]octane?
1-pentyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 182.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 67761500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).