C16H17BrN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T2IH
FormulaC16H17BrN2
IUPAC InChI Key
LUFUGDYIKQCDBZ-PXNMLYILSA-N
IUPAC InChI
InChI=1S/C16H17BrN2/c1-19(2)10-8-16(14-6-4-9-18-12-14)13-5-3-7-15(17)11-13/h3-9,11-12H,10H2,1-2H3/b16-8-
IUPAC Name
(Z)-3-(3-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
Common Name
Canonical SMILES (Daylight)
CN(C/C=C(\C1=CC=[CH]=[N]=C1)/c1cccc(c1)Br)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350970
ChEMBL ID 37065
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 day, 2:26:11 (hh:mm:ss)

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