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

C15H21N3O — CID 62923979

IUPAC2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
SMILESCC(C)(O)CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C15H21N3O/c1-15(2,19)12-17-7-9-18(10-8-17)14-6-4-3-5-13(14)11-16/h3-6,19H,7-10,12H2,1-2H3
InChIKeyNAISXZXWSRICMZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.45
Rot. Bonds3

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

2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile (PubChem CID 62923979) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
PubChem CID62923979
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
SMILESCC(C)(O)CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C15H21N3O/c1-15(2,19)12-17-7-9-18(10-8-17)14-6-4-3-5-13(14)11-16/h3-6,19H,7-10,12H2,1-2H3
InChIKeyNAISXZXWSRICMZ-UHFFFAOYSA-N
XLogP1.45
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.45
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-methylpropyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile (CID 62923979) is 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile is CC(C)(O)CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile?
The InChIKey is NAISXZXWSRICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,19)12-17-7-9-18(10-8-17)14-6-4-3-5-13(14)11-16/h3-6,19H,7-10,12H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile?
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.45, 3 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-methylpropyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 62923979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).