3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile

C9H16N2O — CID 115825972

IUPAC3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile
SMILESCC1(O)CCN(CCC#N)CC1
InChIInChI=1S/C9H16N2O/c1-9(12)3-7-11(8-4-9)6-2-5-10/h12H,2-4,6-8H2,1H3
InChIKeyIBSVJEWXCFZYJN-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.75
Rot. Bonds2

About 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile

3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile (PubChem CID 115825972) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile
PubChem CID115825972
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile
SMILESCC1(O)CCN(CCC#N)CC1
InChIInChI=1S/C9H16N2O/c1-9(12)3-7-11(8-4-9)6-2-5-10/h12H,2-4,6-8H2,1H3
InChIKeyIBSVJEWXCFZYJN-UHFFFAOYSA-N
XLogP0.75
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile?
The IUPAC name of 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile (CID 115825972) is 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile is CC1(O)CCN(CCC#N)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile?
The InChIKey is IBSVJEWXCFZYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(12)3-7-11(8-4-9)6-2-5-10/h12H,2-4,6-8H2,1H3.
What are the key properties of 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile?
3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 115825972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).