3-pentyl-8-azabicyclo[3.2.1]oct-2-ene

C12H21N — CID 58968498

IUPAC3-pentyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCCCCCC1=CC2CCC(C1)N2
InChIInChI=1S/C12H21N/c1-2-3-4-5-10-8-11-6-7-12(9-10)13-11/h8,11-13H,2-7,9H2,1H3
InChIKeyQNRARPDOAAOLRQ-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.02
Rot. Bonds4

About 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene

3-pentyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 58968498) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-pentyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID58968498
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-pentyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCCCCCC1=CC2CCC(C1)N2
InChIInChI=1S/C12H21N/c1-2-3-4-5-10-8-11-6-7-12(9-10)13-11/h8,11-13H,2-7,9H2,1H3
InChIKeyQNRARPDOAAOLRQ-UHFFFAOYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene (CID 58968498) is 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene is CCCCCC1=CC2CCC(C1)N2.
What is the InChIKey of 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is QNRARPDOAAOLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-5-10-8-11-6-7-12(9-10)13-11/h8,11-13H,2-7,9H2,1H3.
What are the key properties of 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene?
3-pentyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 179.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 58968498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).