4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile

C13H17N2O2+ — CID 7164632

IUPAC4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile
SMILESN#Cc1ccc(OCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C13H16N2O2/c14-11-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15/h1-4H,5-10H2/p+1
InChIKeyKQTJRPZKCNRDQC-UHFFFAOYSA-O
MW233.29 g/mol
LogP-0.15
Rot. Bonds4

About 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile

4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile (PubChem CID 7164632) has the molecular formula C13H17N2O2+ and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile.

Molecular Properties

Compound Name4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile
PubChem CID7164632
Molecular FormulaC13H17N2O2+
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile
SMILESN#Cc1ccc(OCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C13H16N2O2/c14-11-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15/h1-4H,5-10H2/p+1
InChIKeyKQTJRPZKCNRDQC-UHFFFAOYSA-O
XLogP-0.15
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile
CID 6998989
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
2-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]ethylazanium;bis(2,2,2-trifluoroacetate)
CID 153381477
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
4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611129
5-(2-morpholin-4-ium-4-ylethylamino)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2003052
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol
CID 5179668
CID 88918404
CID 88918404

Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile?
The IUPAC name of 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile (CID 7164632) is 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile.
What is the SMILES notation for 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile?
The canonical SMILES for 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile is N#Cc1ccc(OCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile?
The InChIKey is KQTJRPZKCNRDQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2O2/c14-11-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15/h1-4H,5-10H2/p+1.
What are the key properties of 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile?
4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile has a molecular weight of 233.29 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile is sourced from PubChem (CID 7164632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).