4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile

C16H20N2O3 — CID 114776845

IUPAC4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile
SMILESCC1(C)CN(C(=O)Cc2ccc(C#N)cc2)CC(CO)O1
InChIInChI=1S/C16H20N2O3/c1-16(2)11-18(9-14(10-19)21-16)15(20)7-12-3-5-13(8-17)6-4-12/h3-6,14,19H,7,9-11H2,1-2H3
InChIKeyLXIWJFXOJXUAHY-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.10
Rot. Bonds3

About 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile

4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile (PubChem CID 114776845) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile
PubChem CID114776845
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile
SMILESCC1(C)CN(C(=O)Cc2ccc(C#N)cc2)CC(CO)O1
InChIInChI=1S/C16H20N2O3/c1-16(2)11-18(9-14(10-19)21-16)15(20)7-12-3-5-13(8-17)6-4-12/h3-6,14,19H,7,9-11H2,1-2H3
InChIKeyLXIWJFXOJXUAHY-UHFFFAOYSA-N
XLogP1.10
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114778963
4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzonitrile
CID 114776853
2-(4-ethoxyphenyl)-1-[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 129486314
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-phenylethanone
CID 114781637
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686
(4-ethylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778923
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 114779032
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-chlorophenyl)ethanone
CID 114781279
1-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-2-pyridin-3-ylethanone
CID 129485565
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile (CID 114776845) is 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile is CC1(C)CN(C(=O)Cc2ccc(C#N)cc2)CC(CO)O1.
What is the InChIKey of 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile?
The InChIKey is LXIWJFXOJXUAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2)11-18(9-14(10-19)21-16)15(20)7-12-3-5-13(8-17)6-4-12/h3-6,14,19H,7,9-11H2,1-2H3.
What are the key properties of 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile?
4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 114776845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).