Diphenylamine | C12H11N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H8J5
FormulaC12H11N
IUPAC InChI Key
DMBHHRLKUKUOEG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
IUPAC Name
N-Phenylaniline
Common NameDiphenylamine
Canonical SMILES (Daylight)
c1ccc(cc1)Nc1ccccc1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID102067
ChemSpider ID11003
ChEMBL ID 38688
Visibility Public
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Format

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 Time8:21:40 (hh:mm:ss)

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