4-Methoxy-N-(4-nitrobenzyl)aniline | C14H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QRCH
FormulaC14H14N2O3
IUPAC InChI Key
SPQJLZSKAZBIJO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N2O3/c1-19-14-8-4-12(5-9-14)15-10-11-2-6-13(7-3-11)16(17)18/h2-9,15H,10H2,1H3
IUPAC Name
Common Name4-Methoxy-N-(4-nitrobenzyl)aniline
Canonical SMILES (Daylight)
COc1ccc(cc1)NCc1ccc(cc1)[N+](=O)[O-]
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID236491
ChemSpider ID9371266
ChEMBL ID 237427
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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Data

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

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