1-(3-p-Tolyloxy-propyl)-1H-imidazole | C13H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8PDX
FormulaC13H16N2O
IUPAC InChI Key
WPBPNUXJZBVJKV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17N2O/c1-12-3-5-13(6-4-12)16-10-2-8-15-9-7-14-11-15/h3-7,11H,2,8-10H2,1H3
IUPAC Name
1-[3-(4-methylphenoxy)propyl]imidazole
Common Name1-(3-p-Tolyloxy-propyl)-1H-imidazole
Canonical SMILES (Daylight)
Cc1ccc(cc1)OCCCN1C=[N]=[CH]=C1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID203367
ChemSpider ID2118228
ChEMBL ID 202716
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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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