4-(7-Bromo-5-methoxy-1-benzofuran-2-yl)piperidine | C14H16BrNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)420H
FormulaC14H16BrNO2
IUPAC InChI Key
WZXHSWVDAYOFPE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3
IUPAC Name
4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine
Common Name4-(7-Bromo-5-methoxy-1-benzofuran-2-yl)piperidine
Canonical SMILES (Daylight)
COc1cc2cc(oc2c(c1)Br)C1CCNCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID269295
ChemSpider ID40549
ChEMBL ID 160347
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 6:58:55 (hh:mm:ss)

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