N-(4-Methoxyphenyl)-2-methylpropanamide | C11H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OCSM
FormulaC11H15NO2
IUPAC InChI Key
VYJJVIXNXXKTFM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15NO2/c1-8(2)11(13)12-9-4-6-10(14-3)7-5-9/h4-8H,1-3H3,(H,12,13)
IUPAC Name
N-(4-methoxyphenyl)-2-methylpropanamide
Common NameN-(4-Methoxyphenyl)-2-methylpropanamide
Canonical SMILES (Daylight)
COc1ccc(cc1)NC(=O)C(C)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID141144
ChemSpider ID196365
ChEMBL ID 82111
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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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 Time4 days, 15:25:28 (hh:mm:ss)

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