2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile

C11H21N3O — CID 63338683

IUPAC2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(CCCCO)CC1
InChIInChI=1S/C11H21N3O/c1-11(10-12)14-7-5-13(6-8-14)4-2-3-9-15/h11,15H,2-9H2,1H3
InChIKeyKSHWVJVYOBUCBR-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.29
Rot. Bonds5

About 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile

2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile (PubChem CID 63338683) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile
PubChem CID63338683
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(CCCCO)CC1
InChIInChI=1S/C11H21N3O/c1-11(10-12)14-7-5-13(6-8-14)4-2-3-9-15/h11,15H,2-9H2,1H3
InChIKeyKSHWVJVYOBUCBR-UHFFFAOYSA-N
XLogP0.29
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-propan-2-ylpiperazin-1-yl)pentan-1-ol
CID 22218549
4-[4-(2-methylpropyl)piperazin-1-yl]butan-1-ol
CID 62777800
5-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-ol
CID 110923815
2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
CID 63339160
10-(4-methylpiperazin-1-yl)decan-1-ol;12-(4-methylpiperazin-1-yl)dodecan-1-ol
CID 22218533
4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol
CID 156729440
2-(4-but-2-ynylpiperazin-1-yl)propanenitrile
CID 63339201
2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile
CID 114493821
(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 97311891
1-(4-hydroxybutyl)-4-methylpiperidine-4-carbonitrile
CID 103994156
ethane;4-[4-(5-methylheptyl)piperazin-1-yl]butan-1-ol
CID 156729439
2-[4-(2,4-dimethylpentyl)piperazin-1-yl]propanenitrile
CID 114200203

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile (CID 63338683) is 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(CCCCO)CC1.
What is the InChIKey of 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile?
The InChIKey is KSHWVJVYOBUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-11(10-12)14-7-5-13(6-8-14)4-2-3-9-15/h11,15H,2-9H2,1H3.
What are the key properties of 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile?
2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile has a molecular weight of 211.31 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxybutyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63338683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).