4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane

C12H17N — CID 166855630

IUPAC4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane
SMILESC#CC(=C)C12CCC(CC1)N(C)C2
InChIInChI=1S/C12H17N/c1-4-10(2)12-7-5-11(6-8-12)13(3)9-12/h1,11H,2,5-9H2,3H3
InChIKeyJOEDUJUADVVSSD-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.05
Rot. Bonds1

About 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane

4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane (PubChem CID 166855630) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane
PubChem CID166855630
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane
SMILESC#CC(=C)C12CCC(CC1)N(C)C2
InChIInChI=1S/C12H17N/c1-4-10(2)12-7-5-11(6-8-12)13(3)9-12/h1,11H,2,5-9H2,3H3
InChIKeyJOEDUJUADVVSSD-UHFFFAOYSA-N
XLogP2.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-2-methyl-2-azabicyclo[2.2.1]heptan-4-amine
CID 167134996
5-methyl-6-propan-2-yl-5-azaspiro[2.5]octane
CID 149057571
3-(aminomethyl)-N-but-3-yn-2-yl-1-cyclopropylpyrrolidin-3-amine
CID 114416226
1-(2-methyl-2-azaspiro[3.5]nonan-7-yl)ethanone
CID 154988241
N-ethyl-N-(2-methylidenebut-3-ynyl)-1-propylcyclopropan-1-amine
CID 137396835
(4R)-5-methyl-2-oxa-5-azabicyclo[2.2.2]octane
CID 58095492
(2-methyl-2-azabicyclo[2.1.1]hexan-4-yl)methanol
CID 177009446
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
(3S)-2-methyl-3-propan-2-yl-2-azaspiro[5.5]undecane
CID 164942032
tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate
CID 176906175
1-ethynyl-4,4-dimethylcyclohexan-1-ol
CID 20569400
3-methyl-3-azaspiro[5.5]undecane-9-carboxamide
CID 59505677

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane?
The IUPAC name of 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane (CID 166855630) is 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane is C#CC(=C)C12CCC(CC1)N(C)C2.
What is the InChIKey of 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane?
The InChIKey is JOEDUJUADVVSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-4-10(2)12-7-5-11(6-8-12)13(3)9-12/h1,11H,2,5-9H2,3H3.
What are the key properties of 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane?
4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane has a molecular weight of 175.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-3-yn-2-yl-2-methyl-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 166855630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).