2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane

C12H20N2 — CID 164660543

IUPAC2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane
SMILESC1=CCC(CN2CC3CCC2CN3)C1
InChIInChI=1S/C12H20N2/c1-2-4-10(3-1)8-14-9-11-5-6-12(14)7-13-11/h1-2,10-13H,3-9H2
InChIKeyUBQLPHUGYLCCBU-UHFFFAOYSA-N
MW192.31 g/mol
LogP1.39
Rot. Bonds2

About 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane

2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane (PubChem CID 164660543) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane
PubChem CID164660543
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane
SMILESC1=CCC(CN2CC3CCC2CN3)C1
InChIInChI=1S/C12H20N2/c1-2-4-10(3-1)8-14-9-11-5-6-12(14)7-13-11/h1-2,10-13H,3-9H2
InChIKeyUBQLPHUGYLCCBU-UHFFFAOYSA-N
XLogP1.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclohex-3-en-1-ylmethyl)piperazine
CID 3150600
[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 59129891
[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 59129897
[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 11711092
[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 15907582
(5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine
CID 23137632
(3R)-N-prop-2-enyl-1-azabicyclo[2.2.2]octan-3-amine
CID 28879589
N-cyclohex-3-en-1-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 65700059
N-cyclohexa-2,4-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 68359711
1-(1-Azabicyclo[2.2.2]octan-2-yl)prop-2-en-1-amine
CID 69816275
(3S)-3,5-dimethyl-1-[(1R)-1-(5-methylcyclohex-3-en-1-yl)ethyl]piperazine
CID 70355896
(3R)-N-cyclohexa-2,4-dien-1-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 71207665

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane (CID 164660543) is 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane is C1=CCC(CN2CC3CCC2CN3)C1.
What is the InChIKey of 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is UBQLPHUGYLCCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-2-4-10(3-1)8-14-9-11-5-6-12(14)7-13-11/h1-2,10-13H,3-9H2.
What are the key properties of 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane?
2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 192.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-3-en-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 164660543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).