4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium

C13H19NO2 — CID 89101363

IUPAC4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium
SMILESCCc1ccc(C[N+]2([O-])CCOCC2)cc1
InChIInChI=1S/C13H19NO2/c1-2-12-3-5-13(6-4-12)11-14(15)7-9-16-10-8-14/h3-6H,2,7-11H2,1H3
InChIKeyAUGOPOFDCGSBQJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.09
Rot. Bonds3

About 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium

4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium (PubChem CID 89101363) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium
PubChem CID89101363
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium
SMILESCCc1ccc(C[N+]2([O-])CCOCC2)cc1
InChIInChI=1S/C13H19NO2/c1-2-12-3-5-13(6-4-12)11-14(15)7-9-16-10-8-14/h3-6H,2,7-11H2,1H3
InChIKeyAUGOPOFDCGSBQJ-UHFFFAOYSA-N
XLogP2.09
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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cis-4-[3-(4-Pyrrolidin-1-ylmethyl-phenyl)-cyclobutylmethyl]-morpholine
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10-Benzyl-1,4,7-trioxa-10-azacyclododecane
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2-[2-Hydroxyethyl-[(4-methylphenyl)methyl]amino]ethanol
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3-Morpholin-4-ylmethyl-benzylamine
CID 6484182
4-Benzylmorpholine
CID 249546
4-(2-Phenylethyl)morpholine
CID 411956
2-(4-Ethylphenyl)-1-(morpholin-4-yl)ethanethione
CID 270304
4-Benzylmorpholine hydrochloride
CID 2849468
4-[[4-(4-Piperidin-1-ylbut-1-ynyl)phenyl]methyl]morpholine
CID 10193234

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium?
The IUPAC name of 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium (CID 89101363) is 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium?
The canonical SMILES for 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium is CCc1ccc(C[N+]2([O-])CCOCC2)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium?
The InChIKey is AUGOPOFDCGSBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-12-3-5-13(6-4-12)11-14(15)7-9-16-10-8-14/h3-6H,2,7-11H2,1H3.
What are the key properties of 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium?
4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium has a molecular weight of 221.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl]-4-oxidomorpholin-4-ium is sourced from PubChem (CID 89101363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).