2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride

C12H20ClNO — CID 126478413

IUPAC2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride
SMILESC#CC(C)(C)N1CC(C)C(=O)CC1C.Cl
InChIInChI=1S/C12H19NO.ClH/c1-6-12(4,5)13-8-9(2)11(14)7-10(13)3;/h1,9-10H,7-8H2,2-5H3;1H
InChIKeyTWTCBURVWYAEOK-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.12
Rot. Bonds1

About 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride

2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride (PubChem CID 126478413) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride
PubChem CID126478413
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride
SMILESC#CC(C)(C)N1CC(C)C(=O)CC1C.Cl
InChIInChI=1S/C12H19NO.ClH/c1-6-12(4,5)13-8-9(2)11(14)7-10(13)3;/h1,9-10H,7-8H2,2-5H3;1H
InChIKeyTWTCBURVWYAEOK-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride?
The IUPAC name of 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride (CID 126478413) is 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride.
What is the SMILES notation for 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride?
The canonical SMILES for 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride is C#CC(C)(C)N1CC(C)C(=O)CC1C.Cl.
What is the InChIKey of 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride?
The InChIKey is TWTCBURVWYAEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.ClH/c1-6-12(4,5)13-8-9(2)11(14)7-10(13)3;/h1,9-10H,7-8H2,2-5H3;1H.
What are the key properties of 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride?
2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride has a molecular weight of 229.75 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one;hydrochloride is sourced from PubChem (CID 126478413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).