2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile

C13H21N3O — CID 75496546

IUPAC2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile
SMILESCC(O)C1CCCN(CC(C#N)CCC#N)C1
InChIInChI=1S/C13H21N3O/c1-11(17)13-5-3-7-16(10-13)9-12(8-15)4-2-6-14/h11-13,17H,2-5,7,9-10H2,1H3
InChIKeyVMDBIQVSEBIATQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.52
Rot. Bonds5

About 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile

2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile (PubChem CID 75496546) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile
PubChem CID75496546
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile
SMILESCC(O)C1CCCN(CC(C#N)CCC#N)C1
InChIInChI=1S/C13H21N3O/c1-11(17)13-5-3-7-16(10-13)9-12(8-15)4-2-6-14/h11-13,17H,2-5,7,9-10H2,1H3
InChIKeyVMDBIQVSEBIATQ-UHFFFAOYSA-N
XLogP1.52
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile?
The IUPAC name of 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile (CID 75496546) is 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile is CC(O)C1CCCN(CC(C#N)CCC#N)C1.
What is the InChIKey of 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile?
The InChIKey is VMDBIQVSEBIATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(17)13-5-3-7-16(10-13)9-12(8-15)4-2-6-14/h11-13,17H,2-5,7,9-10H2,1H3.
What are the key properties of 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile?
2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile has a molecular weight of 235.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 75496546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).