4-(4-Methoxyphenyl)morpholine | C11H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2AXJ
FormulaC11H15NO2
IUPAC InChI Key
FAAUAMNUAFGPAR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15NO2/c1-13-11-4-2-10(3-5-11)12-6-8-14-9-7-12/h2-5H,6-9H2,1H3
IUPAC Name
4-(4-Methoxyphenyl)morpholine
Common Name4-(4-Methoxyphenyl)morpholine
Canonical SMILES (Daylight)
COc1ccc(cc1)N1CCOCC1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID152002
ChemSpider ID345571
ChEMBL ID 1994462
Visibility Public
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1H NMR Spectrum

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Processing Information

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time2 days, 13:51:01 (hh:mm:ss)

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