3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene

C12H21NO — CID 69091731

IUPAC3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCCCCCOC1CC2C=CC(C1)N2
InChIInChI=1S/C12H21NO/c1-2-3-4-7-14-12-8-10-5-6-11(9-12)13-10/h5-6,10-13H,2-4,7-9H2,1H3
InChIKeyQROGUBLRKLEJGJ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds5

About 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene

3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 69091731) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID69091731
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCCCCCOC1CC2C=CC(C1)N2
InChIInChI=1S/C12H21NO/c1-2-3-4-7-14-12-8-10-5-6-11(9-12)13-10/h5-6,10-13H,2-4,7-9H2,1H3
InChIKeyQROGUBLRKLEJGJ-UHFFFAOYSA-N
XLogP2.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pentoxy-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene (CID 69091731) is 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene is CCCCCOC1CC2C=CC(C1)N2.
What is the InChIKey of 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is QROGUBLRKLEJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-2-3-4-7-14-12-8-10-5-6-11(9-12)13-10/h5-6,10-13H,2-4,7-9H2,1H3.
What are the key properties of 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene?
3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene has a molecular weight of 195.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 69091731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).