N-Methyl-4-biphenylamine | C13H10N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TML6
FormulaC13H10N
IUPAC InChI Key
UUYJYDILAMMXGM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13N/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10,14H,1H3
IUPAC Name
N-methyl-4-phenylaniline
Common NameN-Methyl-4-biphenylamine
Canonical SMILES (Daylight)
CNc1ccc(cc1)c1ccccc1
Number of atoms24
Net Charge1
Forcefieldmultiple
Molecule ID80621
ChemSpider ID109803
ChEMBL ID 76331
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 Time1:59:51 (hh:mm:ss)

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