2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile

C12H23N3O — CID 114493821

IUPAC2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile
SMILESCCC(C)(O)CN1CCN(C(C)C#N)CC1
InChIInChI=1S/C12H23N3O/c1-4-12(3,16)10-14-5-7-15(8-6-14)11(2)9-13/h11,16H,4-8,10H2,1-3H3
InChIKeyRZSXEOOLYQHHGH-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.68
Rot. Bonds4

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

2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile (PubChem CID 114493821) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile
PubChem CID114493821
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile
SMILESCCC(C)(O)CN1CCN(C(C)C#N)CC1
InChIInChI=1S/C12H23N3O/c1-4-12(3,16)10-14-5-7-15(8-6-14)11(2)9-13/h11,16H,4-8,10H2,1-3H3
InChIKeyRZSXEOOLYQHHGH-UHFFFAOYSA-N
XLogP0.68
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile (CID 114493821) is 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile is CCC(C)(O)CN1CCN(C(C)C#N)CC1.
What is the InChIKey of 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile?
The InChIKey is RZSXEOOLYQHHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-12(3,16)10-14-5-7-15(8-6-14)11(2)9-13/h11,16H,4-8,10H2,1-3H3.
What are the key properties of 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile?
2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile has a molecular weight of 225.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-2-methylbutyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 114493821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).