2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile

C13H16N2O — CID 107106376

IUPAC2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(O)CC1
InChIInChI=1S/C13H16N2O/c1-10-3-2-4-11(9-14)13(10)15-7-5-12(16)6-8-15/h2-4,12,16H,5-8H2,1H3
InChIKeyJPDNULXYUTZHHI-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.83
Rot. Bonds1

About 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile

2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile (PubChem CID 107106376) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
PubChem CID107106376
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N1CCC(O)CC1
InChIInChI=1S/C13H16N2O/c1-10-3-2-4-11(9-14)13(10)15-7-5-12(16)6-8-15/h2-4,12,16H,5-8H2,1H3
InChIKeyJPDNULXYUTZHHI-UHFFFAOYSA-N
XLogP1.83
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787
2-[4-(cyanomethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106228
2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106229
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056
3-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107106996
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
3-methyl-2-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 107106863

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile (CID 107106376) is 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile is Cc1cccc(C#N)c1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile?
The InChIKey is JPDNULXYUTZHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-3-2-4-11(9-14)13(10)15-7-5-12(16)6-8-15/h2-4,12,16H,5-8H2,1H3.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile?
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 107106376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).