4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine

C11H19N — CID 176599610

IUPAC4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine
SMILES[2H]C([2H])([2H])N1CCC(C#CC(C)C)CC1
InChIInChI=1S/C11H19N/c1-10(2)4-5-11-6-8-12(3)9-7-11/h10-11H,6-9H2,1-3H3/i3D3
InChIKeyUXYJLJWRJOVPBH-HPRDVNIFSA-N
MW168.30 g/mol
LogP1.99
Rot. Bonds1

About 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine

4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine (PubChem CID 176599610) has the molecular formula C11H19N and a molecular weight of 168.30 g/mol. Its IUPAC name is 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine.

Molecular Properties

Compound Name4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine
PubChem CID176599610
Molecular FormulaC11H19N
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine
SMILES[2H]C([2H])([2H])N1CCC(C#CC(C)C)CC1
InChIInChI=1S/C11H19N/c1-10(2)4-5-11-6-8-12(3)9-7-11/h10-11H,6-9H2,1-3H3/i3D3
InChIKeyUXYJLJWRJOVPBH-HPRDVNIFSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 51.99
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

ethane;1-ethyl-4-(3-methylbut-1-ynyl)piperidine
CID 154671858
(1R,5S)-8-(3-methylbut-1-ynyl)-3-(trideuteriomethyl)-3-azabicyclo[3.2.1]octane
CID 176598945
3-methyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]butan-2-one
CID 167366052
4-(5-methylhexa-1,3-diynyl)-1-propan-2-ylpiperidine
CID 170691582
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-3-oxopropanoyl fluoride
CID 155740588
3-[4-(3-methylbut-1-ynyl)piperidin-1-yl]propanamide
CID 155582693
1-(trideuteriomethyl)aziridine
CID 123923638
5,5-dimethyl-1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]hexan-1-one
CID 167387201
6-methyl-3-(3-methylbut-1-ynyl)-6-azabicyclo[3.1.1]heptane
CID 176599182
4-tert-butyl-1-(trideuteriomethyl)piperidine
CID 176754624
1-[4-(3-methylbut-1-ynyl)piperidin-1-yl]-2-(2,3,3,4-tetramethylpentan-2-ylamino)ethanone
CID 162766934
4-cyclopropylbut-3-yn-2-ol
CID 118008485

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine?
The IUPAC name of 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine (CID 176599610) is 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine.
What is the SMILES notation for 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine?
The canonical SMILES for 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine is [2H]C([2H])([2H])N1CCC(C#CC(C)C)CC1.
What is the InChIKey of 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine?
The InChIKey is UXYJLJWRJOVPBH-HPRDVNIFSA-N. The full InChI is InChI=1S/C11H19N/c1-10(2)4-5-11-6-8-12(3)9-7-11/h10-11H,6-9H2,1-3H3/i3D3.
What are the key properties of 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine?
4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine has a molecular weight of 168.30 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-1-ynyl)-1-(trideuteriomethyl)piperidine is sourced from PubChem (CID 176599610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).