2-((2-(Dimethylamino)ethyl)methylamino)ethanol | C7H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WTGK
FormulaC7H18N2O
IUPAC InChI Key
LSYBWANTZYUTGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H18N2O/c1-8(2)4-5-9(3)6-7-10/h10H,4-7H2,1-3H3
IUPAC Name
2-(2-dimethylaminoethyl-methylamino)ethanol
Common Name2-((2-(Dimethylamino)ethyl)methylamino)ethanol
Canonical SMILES (Daylight)
OCCN(CCN(C)C)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID39394
ChemSpider ID67717
ChEMBL ID 3183684
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time6:54:10 (hh:mm:ss)

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