4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile

C12H23N3O — CID 63103870

IUPAC4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile
SMILESCC(C)(O)CN1CCN(CCCC#N)CC1
InChIInChI=1S/C12H23N3O/c1-12(2,16)11-15-9-7-14(8-10-15)6-4-3-5-13/h16H,3-4,6-11H2,1-2H3
InChIKeyVSJINHGQBSXUJS-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.68
Rot. Bonds5

About 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile

4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile (PubChem CID 63103870) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile
PubChem CID63103870
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile
SMILESCC(C)(O)CN1CCN(CCCC#N)CC1
InChIInChI=1S/C12H23N3O/c1-12(2,16)11-15-9-7-14(8-10-15)6-4-3-5-13/h16H,3-4,6-11H2,1-2H3
InChIKeyVSJINHGQBSXUJS-UHFFFAOYSA-N
XLogP0.68
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
CID 95309198
sodium;4-(3-cyanopropyl)piperazine-1-carbodithioic acid;hydride
CID 175383426
5-(4-methyl-1,4-diazepan-1-yl)pentanenitrile
CID 60688742
5-hydroxy-5-methylhexanenitrile
CID 19885706
5-(azocan-1-yl)pentanenitrile
CID 60688798
5-[4-(2-ethoxyethyl)piperazin-1-yl]pentanenitrile
CID 56778759
5-(4-butan-2-ylpiperazin-1-yl)pentanenitrile
CID 62774224
1-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 63102254
methoxymethane;4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 176666593
4-(4-cyanobutyl)-N-ethylpiperazine-1-carboxamide
CID 87013481
1-[4-[2-(1,3-dioxan-2-yl)ethyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 66472318
2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile
CID 65257365

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile (CID 63103870) is 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile is CC(C)(O)CN1CCN(CCCC#N)CC1.
What is the InChIKey of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile?
The InChIKey is VSJINHGQBSXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2,16)11-15-9-7-14(8-10-15)6-4-3-5-13/h16H,3-4,6-11H2,1-2H3.
What are the key properties of 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile?
4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile has a molecular weight of 225.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63103870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).