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

C17H25N2O3+ — CID 7394525

IUPAC4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
SMILESC[C@@H]1C[NH+](CCOCCOc2ccc(C#N)cc2)C[C@@H](C)O1
InChIInChI=1S/C17H24N2O3/c1-14-12-19(13-15(2)22-14)7-8-20-9-10-21-17-5-3-16(11-18)4-6-17/h3-6,14-15H,7-10,12-13H2,1-2H3/p+1/t14-,15-/m1/s1
InChIKeyAEAPCTLHARUWHE-HUUCEWRRSA-O
MW305.40 g/mol
LogP0.65
Rot. Bonds7

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

4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile (PubChem CID 7394525) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
PubChem CID7394525
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
SMILESC[C@@H]1C[NH+](CCOCCOc2ccc(C#N)cc2)C[C@@H](C)O1
InChIInChI=1S/C17H24N2O3/c1-14-12-19(13-15(2)22-14)7-8-20-9-10-21-17-5-3-16(11-18)4-6-17/h3-6,14-15H,7-10,12-13H2,1-2H3/p+1/t14-,15-/m1/s1
InChIKeyAEAPCTLHARUWHE-HUUCEWRRSA-O
XLogP0.65
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394522
4-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]ethoxy]benzonitrile;hydrochloride
CID 2993844
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
(2R,6S)-4-[4-(4-fluorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2184520
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
CID 7393960
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2181771
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182873

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile (CID 7394525) is 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile is C[C@@H]1C[NH+](CCOCCOc2ccc(C#N)cc2)C[C@@H](C)O1.
What is the InChIKey of 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile?
The InChIKey is AEAPCTLHARUWHE-HUUCEWRRSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-14-12-19(13-15(2)22-14)7-8-20-9-10-21-17-5-3-16(11-18)4-6-17/h3-6,14-15H,7-10,12-13H2,1-2H3/p+1/t14-,15-/m1/s1.
What are the key properties of 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile?
4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile has a molecular weight of 305.40 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile is sourced from PubChem (CID 7394525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).