4-piperazin-1-ylbutanenitrile

C8H15N3 — CID 2757977

IUPAC4-piperazin-1-ylbutanenitrile
SMILESN#CCCCN1CCNCC1
InChIInChI=1S/C8H15N3/c9-3-1-2-6-11-7-4-10-5-8-11/h10H,1-2,4-8H2
InChIKeyYWKVYGFJHOLYRV-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.20
Rot. Bonds3

About 4-piperazin-1-ylbutanenitrile

4-piperazin-1-ylbutanenitrile (PubChem CID 2757977) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 4-piperazin-1-ylbutanenitrile.

Molecular Properties

Compound Name4-piperazin-1-ylbutanenitrile
PubChem CID2757977
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name4-piperazin-1-ylbutanenitrile
SMILESN#CCCCN1CCNCC1
InChIInChI=1S/C8H15N3/c9-3-1-2-6-11-7-4-10-5-8-11/h10H,1-2,4-8H2
InChIKeyYWKVYGFJHOLYRV-UHFFFAOYSA-N
XLogP0.20
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-ylbutanenitrile?
The IUPAC name of 4-piperazin-1-ylbutanenitrile (CID 2757977) is 4-piperazin-1-ylbutanenitrile.
What is the SMILES notation for 4-piperazin-1-ylbutanenitrile?
The canonical SMILES for 4-piperazin-1-ylbutanenitrile is N#CCCCN1CCNCC1.
What is the InChIKey of 4-piperazin-1-ylbutanenitrile?
The InChIKey is YWKVYGFJHOLYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c9-3-1-2-6-11-7-4-10-5-8-11/h10H,1-2,4-8H2.
What are the key properties of 4-piperazin-1-ylbutanenitrile?
4-piperazin-1-ylbutanenitrile has a molecular weight of 153.23 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-ylbutanenitrile is sourced from PubChem (CID 2757977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).