N-Benzhydryl-4,5-dihydro-1,3-oxazol-2-amine | C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BM7U
FormulaC16H16N2O
IUPAC InChI Key
PKQVSBQIQNUSJC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O/c1-3-7-13(8-4-1)15(14-9-5-2-6-10-14)18-16-17-11-12-19-16/h1-10,15H,11-12H2,(H,17,18)
IUPAC Name
N-[di(phenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine
Common NameN-Benzhydryl-4,5-dihydro-1,3-oxazol-2-amine
Canonical SMILES (Daylight)
c1ccc(cc1)C(c1ccccc1)NC1=NCCO1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335584
ChemSpider ID336026
ChEMBL ID 1977426
Visibility Public
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Molecular Dynamics (MD) Files

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:40:12 (hh:mm:ss)

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