N-(3-aminophenyl)-2-morpholin-4-ylacetamide | C12H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ULSR
FormulaC12H17N3O2
IUPAC InChI Key
CTCWZRJPMZWANY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N3O2/c13-10-2-1-3-11(8-10)14-12(16)9-15-4-6-17-7-5-15/h1-3,8H,4-7,9,13H2,(H,14,16)
IUPAC Name
N-(3-aminophenyl)-2-morpholin-4-ylacetamide
Common NameN-(3-aminophenyl)-2-morpholin-4-ylacetamide
Canonical SMILES (Daylight)
O=C(CN1CCOCC1)Nc1cccc(N)c1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID287904
ChemSpider ID915595
ChEMBL ID 1699758
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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