N-Phenyl-2-naphthylamine | C16H13N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VCN7
FormulaC16H13N
IUPAC InChI Key
KEQFTVQCIQJIQW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
IUPAC Name
N-phenylnaphthalen-2-amine
Common NameN-Phenyl-2-naphthylamine
Canonical SMILES (Daylight)
c1ccc(cc1)Nc1ccc2c(c1)cccc2
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID664601
ChemSpider ID8355
ChEMBL ID 1543632
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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Current Processing StateCompleted
Total Processing Time9:47:58 (hh:mm:ss)

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