1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile

C11H21N3O2 — CID 79086114

IUPAC1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile
SMILESCC(C)OCC(O)CN1CCNCC1C#N
InChIInChI=1S/C11H21N3O2/c1-9(2)16-8-11(15)7-14-4-3-13-6-10(14)5-12/h9-11,13,15H,3-4,6-8H2,1-2H3
InChIKeyVBYDVRURGTWMAO-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.43
Rot. Bonds5

About 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile

1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile (PubChem CID 79086114) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile
PubChem CID79086114
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile
SMILESCC(C)OCC(O)CN1CCNCC1C#N
InChIInChI=1S/C11H21N3O2/c1-9(2)16-8-11(15)7-14-4-3-13-6-10(14)5-12/h9-11,13,15H,3-4,6-8H2,1-2H3
InChIKeyVBYDVRURGTWMAO-UHFFFAOYSA-N
XLogP-0.43
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile?
The IUPAC name of 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile (CID 79086114) is 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile is CC(C)OCC(O)CN1CCNCC1C#N.
What is the InChIKey of 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile?
The InChIKey is VBYDVRURGTWMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-9(2)16-8-11(15)7-14-4-3-13-6-10(14)5-12/h9-11,13,15H,3-4,6-8H2,1-2H3.
What are the key properties of 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile?
1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-propan-2-yloxypropyl)piperazine-2-carbonitrile is sourced from PubChem (CID 79086114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).