N-Isopropyl-N-phenylaniline | C15H17N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)72L2
FormulaC15H17N
IUPAC InChI Key
FEQIKDBPUQIQKY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17N/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3
IUPAC Name
N-phenyl-N-propan-2-ylaniline
Common NameN-Isopropyl-N-phenylaniline
Canonical SMILES (Daylight)
CC(N(c1ccccc1)c1ccccc1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID237264
ChemSpider ID14353801
ChEMBL ID 451157
Visibility Public
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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 Time34 days, 22:59:59 (hh:mm:ss)

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