3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine

C16H22N2 — CID 64951832

IUPAC3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine
SMILESC#CC(C)(C)N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-4-16(2,3)18-11-10-17-15(13-18)12-14-8-6-5-7-9-14/h1,5-9,15,17H,10-13H2,2-3H3
InChIKeyQAAJFSXVAIXUMW-UHFFFAOYSA-N
MW242.37 g/mol
LogP1.91
Rot. Bonds3

About 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine

3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine (PubChem CID 64951832) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine.

Molecular Properties

Compound Name3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine
PubChem CID64951832
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine
SMILESC#CC(C)(C)N1CCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-4-16(2,3)18-11-10-17-15(13-18)12-14-8-6-5-7-9-14/h1,5-9,15,17H,10-13H2,2-3H3
InChIKeyQAAJFSXVAIXUMW-UHFFFAOYSA-N
XLogP1.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
3-benzyl-1-[(E)-but-2-enyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine?
The IUPAC name of 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine (CID 64951832) is 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine.
What is the SMILES notation for 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine?
The canonical SMILES for 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine is C#CC(C)(C)N1CCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine?
The InChIKey is QAAJFSXVAIXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-4-16(2,3)18-11-10-17-15(13-18)12-14-8-6-5-7-9-14/h1,5-9,15,17H,10-13H2,2-3H3.
What are the key properties of 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine?
3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine has a molecular weight of 242.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2-methylbut-3-yn-2-yl)piperazine is sourced from PubChem (CID 64951832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).