4-(4-butylpiperazin-1-yl)butanenitrile

C12H23N3 — CID 18626365

IUPAC4-(4-butylpiperazin-1-yl)butanenitrile
SMILESCCCCN1CCN(CCCC#N)CC1
InChIInChI=1S/C12H23N3/c1-2-3-7-14-9-11-15(12-10-14)8-5-4-6-13/h2-5,7-12H2,1H3
InChIKeyNKLPKONKNCTODW-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.71
Rot. Bonds6

About 4-(4-butylpiperazin-1-yl)butanenitrile

4-(4-butylpiperazin-1-yl)butanenitrile (PubChem CID 18626365) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-(4-butylpiperazin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-butylpiperazin-1-yl)butanenitrile
PubChem CID18626365
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-(4-butylpiperazin-1-yl)butanenitrile
SMILESCCCCN1CCN(CCCC#N)CC1
InChIInChI=1S/C12H23N3/c1-2-3-7-14-9-11-15(12-10-14)8-5-4-6-13/h2-5,7-12H2,1H3
InChIKeyNKLPKONKNCTODW-UHFFFAOYSA-N
XLogP1.71
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
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-(4-butylpiperazin-1-yl)butanenitrile?
The IUPAC name of 4-(4-butylpiperazin-1-yl)butanenitrile (CID 18626365) is 4-(4-butylpiperazin-1-yl)butanenitrile.
What is the SMILES notation for 4-(4-butylpiperazin-1-yl)butanenitrile?
The canonical SMILES for 4-(4-butylpiperazin-1-yl)butanenitrile is CCCCN1CCN(CCCC#N)CC1.
What is the InChIKey of 4-(4-butylpiperazin-1-yl)butanenitrile?
The InChIKey is NKLPKONKNCTODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-2-3-7-14-9-11-15(12-10-14)8-5-4-6-13/h2-5,7-12H2,1H3.
What are the key properties of 4-(4-butylpiperazin-1-yl)butanenitrile?
4-(4-butylpiperazin-1-yl)butanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylpiperazin-1-yl)butanenitrile is sourced from PubChem (CID 18626365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).