N-[(2R)-1-Phenoxy-2-propanyl]acetamide | C11H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C13P
FormulaC11H15NO2
IUPAC InChI Key
RDVYHNJKFJYPLN-SECBINFHSA-N
IUPAC InChI
InChI=1S/C11H15NO2/c1-9(12-10(2)13)8-14-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1
IUPAC Name
N-[(2R)-1-(phenoxy)propan-2-yl]acetamide
Common NameN-[(2R)-1-Phenoxy-2-propanyl]acetamide
Canonical SMILES (Daylight)
C[C@@H](NC(=O)C)COc1ccccc1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID146180
ChemSpider ID9485030
ChEMBL ID 1223274
Visibility Public
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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, 3:33:01 (hh:mm:ss)

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