3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile

C14H18N2O2 — CID 116685719

IUPAC3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile
SMILESCC1COCC(CC(O)c2cccc(C#N)c2)N1
InChIInChI=1S/C14H18N2O2/c1-10-8-18-9-13(16-10)6-14(17)12-4-2-3-11(5-12)7-15/h2-5,10,13-14,16-17H,6,8-9H2,1H3
InChIKeyYNQRCRMSDKOQOD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.36
Rot. Bonds3

About 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile

3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile (PubChem CID 116685719) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile
PubChem CID116685719
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile
SMILESCC1COCC(CC(O)c2cccc(C#N)c2)N1
InChIInChI=1S/C14H18N2O2/c1-10-8-18-9-13(16-10)6-14(17)12-4-2-3-11(5-12)7-15/h2-5,10,13-14,16-17H,6,8-9H2,1H3
InChIKeyYNQRCRMSDKOQOD-UHFFFAOYSA-N
XLogP1.36
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(5-methylmorpholin-3-yl)-1-[4-(2-methylpropyl)phenyl]ethanol
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3-[(1R)-1-hydroxypropyl]benzonitrile
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3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
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3-[2-(furan-2-yl)-1-hydroxyethyl]benzonitrile
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3-[1-(3,5-dimethylpiperazin-1-yl)ethyl]benzonitrile
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1-(3-chlorophenyl)-2-(6-methylpiperidin-2-yl)ethanol
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3-[azetidin-3-yl(hydroxy)methyl]benzonitrile
CID 130510427
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
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3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
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3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
CID 170958114

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile (CID 116685719) is 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile is CC1COCC(CC(O)c2cccc(C#N)c2)N1.
What is the InChIKey of 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile?
The InChIKey is YNQRCRMSDKOQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-8-18-9-13(16-10)6-14(17)12-4-2-3-11(5-12)7-15/h2-5,10,13-14,16-17H,6,8-9H2,1H3.
What are the key properties of 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile?
3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile is sourced from PubChem (CID 116685719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).