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

C16H22N2O2 — CID 43544583

IUPAC3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
SMILESCC1CN(CCCOc2cccc(C#N)c2)C(C)CO1
InChIInChI=1S/C16H22N2O2/c1-13-12-20-14(2)11-18(13)7-4-8-19-16-6-3-5-15(9-16)10-17/h3,5-6,9,13-14H,4,7-8,11-12H2,1-2H3
InChIKeyMNZMOXBQNKRZIZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds5

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

3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile (PubChem CID 43544583) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
PubChem CID43544583
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile
SMILESCC1CN(CCCOc2cccc(C#N)c2)C(C)CO1
InChIInChI=1S/C16H22N2O2/c1-13-12-20-14(2)11-18(13)7-4-8-19-16-6-3-5-15(9-16)10-17/h3,5-6,9,13-14H,4,7-8,11-12H2,1-2H3
InChIKeyMNZMOXBQNKRZIZ-UHFFFAOYSA-N
XLogP2.44
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]phenyl]methanamine
CID 43544254
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[3-[(2R,4S)-4-methoxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 146153704
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
4-[2-(5-ethyl-2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 60696551
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile (CID 43544583) is 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile is CC1CN(CCCOc2cccc(C#N)c2)C(C)CO1.
What is the InChIKey of 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile?
The InChIKey is MNZMOXBQNKRZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13-12-20-14(2)11-18(13)7-4-8-19-16-6-3-5-15(9-16)10-17/h3,5-6,9,13-14H,4,7-8,11-12H2,1-2H3.
What are the key properties of 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile?
3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]benzonitrile is sourced from PubChem (CID 43544583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).