{4-[(4-Methoxybenzyl)oxy]phenylacetonitrile | C16H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8X9I
FormulaC16H15NO2
IUPAC InChI Key
QJEJLARVLKHYFW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15NO2/c1-18-15-6-4-14(5-7-15)12-19-16-8-2-13(3-9-16)10-11-17/h2-9H,10,12H2,1H3
IUPAC Name
2-[4-[(4-methoxyphenyl)methoxy]phenyl]acetonitrile
Common Name{4-[(4-Methoxybenzyl)oxy]phenylacetonitrile
Canonical SMILES (Daylight)
N#CCc1ccc(OCc2ccc(OC)cc2)cc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID301785
ChemSpider ID2055083
ChEMBL ID 3581764
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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