4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride

C13H17ClN4O2 — CID 23030877

IUPAC4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride
SMILESCl.[O-][n+]1nc(CCN2CCOCC2)nc2ccccc21
InChIInChI=1S/C13H16N4O2.ClH/c18-17-12-4-2-1-3-11(12)14-13(15-17)5-6-16-7-9-19-10-8-16;/h1-4H,5-10H2;1H
InChIKeySJYHPWHETIAWBQ-UHFFFAOYSA-N
MW296.76 g/mol
LogP0.56
Rot. Bonds3

About 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride

4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride (PubChem CID 23030877) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride
PubChem CID23030877
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride
SMILESCl.[O-][n+]1nc(CCN2CCOCC2)nc2ccccc21
InChIInChI=1S/C13H16N4O2.ClH/c18-17-12-4-2-1-3-11(12)14-13(15-17)5-6-16-7-9-19-10-8-16;/h1-4H,5-10H2;1H
InChIKeySJYHPWHETIAWBQ-UHFFFAOYSA-N
XLogP0.56
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)propyl]morpholine
CID 24749392
methane;4-(2-phenylethyl)morpholine
CID 143698819
4-(3-pyrimidin-2-ylpropyl)morpholine
CID 170871392
2-morpholin-4-yl-N-(quinoxalin-2-ylmethyl)ethanamine
CID 43764194
4-[2-(2H-triazol-4-yl)ethyl]morpholine
CID 54167756
4-[2-[2-(chloromethyl)phenyl]ethyl]morpholine
CID 174531973
1-ethyl-N-(2-morpholin-4-ylethyl)benzimidazol-2-amine;dihydrochloride
CID 44888954
2-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 22692931
4-[2-([1,2,4]triazolo[1,5-a]benzimidazol-3-yl)ethyl]morpholine;dihydrochloride
CID 126467944
4-(2-imidazo[1,5-a]pyridin-3-ylethyl)morpholine
CID 68830016
4-[3-[3-(3-morpholin-4-ylpropyl)naphthalen-2-yl]propyl]morpholine
CID 170869299
2-hydrazinyl-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 66572559

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride?
The IUPAC name of 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride (CID 23030877) is 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride?
The canonical SMILES for 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride is Cl.[O-][n+]1nc(CCN2CCOCC2)nc2ccccc21.
What is the InChIKey of 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride?
The InChIKey is SJYHPWHETIAWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.ClH/c18-17-12-4-2-1-3-11(12)14-13(15-17)5-6-16-7-9-19-10-8-16;/h1-4H,5-10H2;1H.
What are the key properties of 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride?
4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride has a molecular weight of 296.76 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)ethyl]morpholine;hydrochloride is sourced from PubChem (CID 23030877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).