2-[(Hydroxymethyl)amino]ethanol | C3H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1IVP
FormulaC3H9NO2
IUPAC InChI Key
NWPCFCBFUXXJIE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3H9NO2/c5-2-1-4-3-6/h4-6H,1-3H2
IUPAC Name
2-(Hydroxymethylamino)ethanol
Common Name2-[(Hydroxymethyl)amino]ethanol
Canonical SMILES (Daylight)
OCNCCO
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID37254
ChemSpider ID55790
ChEMBL ID 2000638
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:50:37 (hh:mm:ss)

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