1-but-3-yn-2-yl-3-ethylpiperazine

C10H18N2 — CID 114420428

IUPAC1-but-3-yn-2-yl-3-ethylpiperazine
SMILESC#CC(C)N1CCNC(CC)C1
InChIInChI=1S/C10H18N2/c1-4-9(3)12-7-6-11-10(5-2)8-12/h1,9-11H,5-8H2,2-3H3
InChIKeyJIDZTLVQIMNUEE-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.69
Rot. Bonds2

About 1-but-3-yn-2-yl-3-ethylpiperazine

1-but-3-yn-2-yl-3-ethylpiperazine (PubChem CID 114420428) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-ethylpiperazine.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-ethylpiperazine
PubChem CID114420428
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-but-3-yn-2-yl-3-ethylpiperazine
SMILESC#CC(C)N1CCNC(CC)C1
InChIInChI=1S/C10H18N2/c1-4-9(3)12-7-6-11-10(5-2)8-12/h1,9-11H,5-8H2,2-3H3
InChIKeyJIDZTLVQIMNUEE-UHFFFAOYSA-N
XLogP0.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
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 1-but-3-yn-2-yl-3-ethylpiperazine?
The IUPAC name of 1-but-3-yn-2-yl-3-ethylpiperazine (CID 114420428) is 1-but-3-yn-2-yl-3-ethylpiperazine.
What is the SMILES notation for 1-but-3-yn-2-yl-3-ethylpiperazine?
The canonical SMILES for 1-but-3-yn-2-yl-3-ethylpiperazine is C#CC(C)N1CCNC(CC)C1.
What is the InChIKey of 1-but-3-yn-2-yl-3-ethylpiperazine?
The InChIKey is JIDZTLVQIMNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-4-9(3)12-7-6-11-10(5-2)8-12/h1,9-11H,5-8H2,2-3H3.
What are the key properties of 1-but-3-yn-2-yl-3-ethylpiperazine?
1-but-3-yn-2-yl-3-ethylpiperazine has a molecular weight of 166.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-3-ethylpiperazine is sourced from PubChem (CID 114420428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).