N-Benzyl-p-anisidine | C14H15NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J02P
FormulaC14H15NO
IUPAC InChI Key
LIJJGMDKVVOEFT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
IUPAC Name
4-methoxy-N-(phenylmethyl)aniline
Common NameN-Benzyl-p-anisidine
Canonical SMILES (Daylight)
COc1ccc(cc1)NCc1ccccc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID180902
ChemSpider ID453065
ChEMBL ID 237233
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time18 days, 12:19:16 (hh:mm:ss)

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