8-[2-(4-Bromophenoxy)ethoxy]quinoline | C17H13BrNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TCBK
FormulaC17H13BrNO2
IUPAC InChI Key
KEPHFKKHUVFTPQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14BrNO2/c18-14-6-8-15(9-7-14)20-11-12-21-16-5-1-3-13-4-2-10-19-17(13)16/h1-10H,11-12H2
IUPAC Name
8-[2-(4-bromophenoxy)ethoxy]quinoline
Common Name8-[2-(4-Bromophenoxy)ethoxy]quinoline
Canonical SMILES (Daylight)
Brc1ccc(cc1)OCCOc1cccc2c1nccc2
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320424
ChemSpider ID1711487
ChEMBL ID 1308622
Visibility Public
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1H NMR Spectrum

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Processing Information

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time22 days, 9:43:13 (hh:mm:ss)

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