C19H25N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B7QT
FormulaC19H25N3
IUPAC InChI Key
DLVQQNUTGGBJAM-UZYVYHOESA-N
IUPAC InChI
InChI=1S/C19H25N3/c1-19(2,15-22(3)4)18(16-11-7-5-8-12-16)21-20-17-13-9-6-10-14-17/h5-14,20H,15H2,1-4H3/b21-18-
IUPAC Name
N-[(3-dimethylamino-2,2-dimethyl-1-phenylpropylidene)amino]aniline
Common Name
Canonical SMILES (Daylight)
CN(CC(/C(=N\Nc1ccccc1)/c1ccccc1)(C)C)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016756
ChEMBL ID 2010334
Visibility Public
Molecule Tags

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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 Time0:52:40 (hh:mm:ss)

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