2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile

C16H22N2O3 — CID 43544577

IUPAC2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1CN(CC(O)COc2ccccc2C#N)C(C)CO1
InChIInChI=1S/C16H22N2O3/c1-12-10-20-13(2)8-18(12)9-15(19)11-21-16-6-4-3-5-14(16)7-17/h3-6,12-13,15,19H,8-11H2,1-2H3
InChIKeyNYEFXDBJUREEQE-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.41
Rot. Bonds5

About 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile

2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 43544577) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID43544577
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1CN(CC(O)COc2ccccc2C#N)C(C)CO1
InChIInChI=1S/C16H22N2O3/c1-12-10-20-13(2)8-18(12)9-15(19)11-21-16-6-4-3-5-14(16)7-17/h3-6,12-13,15,19H,8-11H2,1-2H3
InChIKeyNYEFXDBJUREEQE-UHFFFAOYSA-N
XLogP1.41
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,4-dimethylpiperazin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 63608981
(2R)-1-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-(4-ethoxyphenoxy)propan-2-ol
CID 124738646
1-[3-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 51077725
2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
CID 156510989
methyl 4-[(2R)-3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 124743616
methyl 4-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzoate
CID 47025128
methyl 4-[(2R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 124743615
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[3-(4-ethyl-1,4-diazepan-1-yl)-2-hydroxypropoxy]benzonitrile
CID 126815230
2-[(2R)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 94069919
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile (CID 43544577) is 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile is CC1CN(CC(O)COc2ccccc2C#N)C(C)CO1.
What is the InChIKey of 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is NYEFXDBJUREEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-10-20-13(2)8-18(12)9-15(19)11-21-16-6-4-3-5-14(16)7-17/h3-6,12-13,15,19H,8-11H2,1-2H3.
What are the key properties of 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile?
2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 290.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 43544577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).