N-(2,5-Dimethoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine | C11H15N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SJ75
FormulaC11H15N3O2
IUPAC InChI Key
SMCXCISRDRUABG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15N3O2/c1-15-8-3-4-10(16-2)9(7-8)14-11-12-5-6-13-11/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14)
IUPAC Name
Common NameN-(2,5-Dimethoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine
Canonical SMILES (Daylight)
COc1ccc(cc1N=C1NCCN1)OC
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID196176
ChemSpider ID10438989
ChEMBL ID 3277528
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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Topology History

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 Time34 days, 22:59:59 (hh:mm:ss)

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