2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile

C14H18N2O — CID 107927910

IUPAC2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCC(O)C(C)C2)c(C#N)c1
InChIInChI=1S/C14H18N2O/c1-10-3-4-13(12(7-10)8-15)16-6-5-14(17)11(2)9-16/h3-4,7,11,14,17H,5-6,9H2,1-2H3
InChIKeySXEPKQLJSYTTBY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.07
Rot. Bonds1

About 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile

2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile (PubChem CID 107927910) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
PubChem CID107927910
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCC(O)C(C)C2)c(C#N)c1
InChIInChI=1S/C14H18N2O/c1-10-3-4-13(12(7-10)8-15)16-6-5-14(17)11(2)9-16/h3-4,7,11,14,17H,5-6,9H2,1-2H3
InChIKeySXEPKQLJSYTTBY-UHFFFAOYSA-N
XLogP2.07
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile (CID 107927910) is 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile is Cc1ccc(N2CCC(O)C(C)C2)c(C#N)c1.
What is the InChIKey of 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile?
The InChIKey is SXEPKQLJSYTTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-3-4-13(12(7-10)8-15)16-6-5-14(17)11(2)9-16/h3-4,7,11,14,17H,5-6,9H2,1-2H3.
What are the key properties of 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile?
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile is sourced from PubChem (CID 107927910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).