1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine

C15H27N3 — CID 117269521

IUPAC1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine
SMILESCC(C)N1CCC(CC#CCN2CCNCC2)C1
InChIInChI=1S/C15H27N3/c1-14(2)18-10-6-15(13-18)5-3-4-9-17-11-7-16-8-12-17/h14-16H,5-13H2,1-2H3
InChIKeyLEKBDZWWTHCCGO-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.02
Rot. Bonds3

About 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine

1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine (PubChem CID 117269521) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine.

Molecular Properties

Compound Name1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine
PubChem CID117269521
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine
SMILESCC(C)N1CCC(CC#CCN2CCNCC2)C1
InChIInChI=1S/C15H27N3/c1-14(2)18-10-6-15(13-18)5-3-4-9-17-11-7-16-8-12-17/h14-16H,5-13H2,1-2H3
InChIKeyLEKBDZWWTHCCGO-UHFFFAOYSA-N
XLogP1.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-propan-2-ylpyrrolidin-3-yl)methanol
CID 16641305
4-(1-propan-2-ylpiperidin-4-yl)but-2-yn-1-ol
CID 117265380
2-piperazin-1-yl-1-(1-propan-2-ylpyrrolidin-3-yl)ethanamine
CID 117237209
1-methyl-4-(4-piperazin-1-ylbut-2-ynyl)piperazine
CID 117269597
ethane;3-(fluoromethyl)-1-propan-2-ylpyrrolidine
CID 145315824
4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
CID 117264895
2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]ethanamine
CID 94058250
1-(5,5-dimethylhex-2-ynyl)piperazine
CID 117269584
1-(4-methoxybut-2-ynyl)piperazine
CID 117269600
1-ethyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperidine
CID 171094387
1-ethyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazine
CID 170266000
1-methyl-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
CID 170617047

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine?
The IUPAC name of 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine (CID 117269521) is 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine.
What is the SMILES notation for 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine?
The canonical SMILES for 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine is CC(C)N1CCC(CC#CCN2CCNCC2)C1.
What is the InChIKey of 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine?
The InChIKey is LEKBDZWWTHCCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-14(2)18-10-6-15(13-18)5-3-4-9-17-11-7-16-8-12-17/h14-16H,5-13H2,1-2H3.
What are the key properties of 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine?
1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine has a molecular weight of 249.40 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-propan-2-ylpyrrolidin-3-yl)but-2-ynyl]piperazine is sourced from PubChem (CID 117269521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).