3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile

C15H20N2O — CID 53193304

IUPAC3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(O)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C15H20N2O/c1-12(18)15-5-7-17(8-6-15)11-14-4-2-3-13(9-14)10-16/h2-4,9,12,15,18H,5-8,11H2,1H3
InChIKeyJODVMTOGBDEGON-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.15
Rot. Bonds3

About 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile

3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 53193304) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID53193304
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(O)C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C15H20N2O/c1-12(18)15-5-7-17(8-6-15)11-14-4-2-3-13(9-14)10-16/h2-4,9,12,15,18H,5-8,11H2,1H3
InChIKeyJODVMTOGBDEGON-UHFFFAOYSA-N
XLogP2.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile (CID 53193304) is 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile is CC(O)C1CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is JODVMTOGBDEGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12(18)15-5-7-17(8-6-15)11-14-4-2-3-13(9-14)10-16/h2-4,9,12,15,18H,5-8,11H2,1H3.
What are the key properties of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile?
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 53193304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).