3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile

C16H22N2O — CID 121450261

IUPAC3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile
SMILESCC(C)(C)N1CCC(O)(c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N2O/c1-15(2,3)18-9-7-16(19,8-10-18)14-6-4-5-13(11-14)12-17/h4-6,11,19H,7-10H2,1-3H3
InChIKeyYIBNWOFNAYLGTF-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.64
Rot. Bonds1

About 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile

3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile (PubChem CID 121450261) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile
PubChem CID121450261
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile
SMILESCC(C)(C)N1CCC(O)(c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N2O/c1-15(2,3)18-9-7-16(19,8-10-18)14-6-4-5-13(11-14)12-17/h4-6,11,19H,7-10H2,1-3H3
InChIKeyYIBNWOFNAYLGTF-UHFFFAOYSA-N
XLogP2.64
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(1-methylcyclopentyl)benzonitrile
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CID 125426912
tert-butyl 7-(3-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
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3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile
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3-[1-(1-aminoethyl)cyclopropyl]benzonitrile
CID 117280517
4-(3-chlorophenyl)-1-methylpiperidin-4-ol;ethane
CID 144802355
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
1-(3-cyanophenyl)cyclohexane-1-carboxylic acid
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3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 77086540
4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133497706
3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 153406206

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile?
The IUPAC name of 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile (CID 121450261) is 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile?
The canonical SMILES for 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile is CC(C)(C)N1CCC(O)(c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile?
The InChIKey is YIBNWOFNAYLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-15(2,3)18-9-7-16(19,8-10-18)14-6-4-5-13(11-14)12-17/h4-6,11,19H,7-10H2,1-3H3.
What are the key properties of 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile?
3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile is sourced from PubChem (CID 121450261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).