7-butyl-3-azabicyclo[3.3.1]non-6-ene

C12H21N — CID 156905598

IUPAC7-butyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCCCCC1=CC2CNCC(C1)C2
InChIInChI=1S/C12H21N/c1-2-3-4-10-5-11-7-12(6-10)9-13-8-11/h5,11-13H,2-4,6-9H2,1H3
InChIKeyZXIKDSUMOYGZOZ-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.73
Rot. Bonds3

About 7-butyl-3-azabicyclo[3.3.1]non-6-ene

7-butyl-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 156905598) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 7-butyl-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-butyl-3-azabicyclo[3.3.1]non-6-ene
PubChem CID156905598
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name7-butyl-3-azabicyclo[3.3.1]non-6-ene
SMILESCCCCC1=CC2CNCC(C1)C2
InChIInChI=1S/C12H21N/c1-2-3-4-10-5-11-7-12(6-10)9-13-8-11/h5,11-13H,2-4,6-9H2,1H3
InChIKeyZXIKDSUMOYGZOZ-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-(piperazin-1-yl)-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
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[(2,4-Dimethylcyclohex-3-en-1-yl)methyl](methyl)amine
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N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
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CID 5231471
Octahydroisoquinoline
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3-Azabicyclo[3.3.1]non-6-ene
CID 55300222

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-butyl-3-azabicyclo[3.3.1]non-6-ene (CID 156905598) is 7-butyl-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-butyl-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-butyl-3-azabicyclo[3.3.1]non-6-ene is CCCCC1=CC2CNCC(C1)C2.
What is the InChIKey of 7-butyl-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is ZXIKDSUMOYGZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-10-5-11-7-12(6-10)9-13-8-11/h5,11-13H,2-4,6-9H2,1H3.
What are the key properties of 7-butyl-3-azabicyclo[3.3.1]non-6-ene?
7-butyl-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 179.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 156905598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).