2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile

C12H23N3O — CID 115928549

IUPAC2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile
SMILESCCC(O)(CC)CN1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3O/c1-3-12(16,4-2)11-15-9-7-14(6-5-13)8-10-15/h16H,3-4,6-11H2,1-2H3
InChIKeyCNBAIBLBFJCCDV-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.68
Rot. Bonds5

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

2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile (PubChem CID 115928549) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile
PubChem CID115928549
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile
SMILESCCC(O)(CC)CN1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3O/c1-3-12(16,4-2)11-15-9-7-14(6-5-13)8-10-15/h16H,3-4,6-11H2,1-2H3
InChIKeyCNBAIBLBFJCCDV-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': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile (CID 115928549) is 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile is CCC(O)(CC)CN1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile?
The InChIKey is CNBAIBLBFJCCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-12(16,4-2)11-15-9-7-14(6-5-13)8-10-15/h16H,3-4,6-11H2,1-2H3.
What are the key properties of 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile?
2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile 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 2-[4-(2-ethyl-2-hydroxybutyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 115928549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).