2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile

C15H21N2O2+ — CID 7393960

IUPAC2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
SMILESC[C@@H]1C[NH+](CCOc2ccccc2C#N)C[C@H](C)O1
InChIInChI=1S/C15H20N2O2/c1-12-10-17(11-13(2)19-12)7-8-18-15-6-4-3-5-14(15)9-16/h3-6,12-13H,7-8,10-11H2,1-2H3/p+1/t12-,13+
InChIKeyUPBUUBKGTWLEEZ-BETUJISGSA-O
MW261.34 g/mol
LogP0.63
Rot. Bonds4

About 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile

2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile (PubChem CID 7393960) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
PubChem CID7393960
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
SMILESC[C@@H]1C[NH+](CCOc2ccccc2C#N)C[C@H](C)O1
InChIInChI=1S/C15H20N2O2/c1-12-10-17(11-13(2)19-12)7-8-18-15-6-4-3-5-14(15)9-16/h3-6,12-13H,7-8,10-11H2,1-2H3/p+1/t12-,13+
InChIKeyUPBUUBKGTWLEEZ-BETUJISGSA-O
XLogP0.63
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6S)-2,6-dimethyl-4-[2-(2-phenylphenoxy)ethyl]morpholin-4-ium
CID 7411249
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
1-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]phenyl]propan-1-one
CID 7394000
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394111
2-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134244
(2R,6S)-2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholin-4-ium
CID 7413622
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
CID 7380430
4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394525
4-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394522

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile (CID 7393960) is 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile is C[C@@H]1C[NH+](CCOc2ccccc2C#N)C[C@H](C)O1.
What is the InChIKey of 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile?
The InChIKey is UPBUUBKGTWLEEZ-BETUJISGSA-O. The full InChI is InChI=1S/C15H20N2O2/c1-12-10-17(11-13(2)19-12)7-8-18-15-6-4-3-5-14(15)9-16/h3-6,12-13H,7-8,10-11H2,1-2H3/p+1/t12-,13+.
What are the key properties of 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile?
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile is sourced from PubChem (CID 7393960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).