2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile

C13H16N2O — CID 81115628

IUPAC2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C13H16N2O/c1-13(16)6-8-15(9-7-13)12-5-3-2-4-11(12)10-14/h2-5,16H,6-9H2,1H3
InChIKeyNPRKVQKMIANELT-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.91
Rot. Bonds1

About 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile

2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile (PubChem CID 81115628) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
PubChem CID81115628
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C13H16N2O/c1-13(16)6-8-15(9-7-13)12-5-3-2-4-11(12)10-14/h2-5,16H,6-9H2,1H3
InChIKeyNPRKVQKMIANELT-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-methylpiperazin-1-yl)benzonitrile
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4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
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2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
ethane;2-piperazin-1-ylbenzonitrile
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2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
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2-morpholin-4-ylbenzonitrile
CID 2737012
4-methyl-1-(2-methylsulfonylphenyl)piperidin-4-ol
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2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
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2-(2,5-dihydropyrrol-1-yl)benzonitrile
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2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile (CID 81115628) is 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile is CC1(O)CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile?
The InChIKey is NPRKVQKMIANELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(16)6-8-15(9-7-13)12-5-3-2-4-11(12)10-14/h2-5,16H,6-9H2,1H3.
What are the key properties of 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile?
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 81115628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).