N-Benzyl-1-(2-furyl)methanamine | C12H13NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V2W3
FormulaC12H13NO
IUPAC InChI Key
WDTGNYDDCJERKR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13NO/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13H,9-10H2
IUPAC Name
N-(furan-2-ylmethyl)-1-phenylmethanamine
Common NameN-Benzyl-1-(2-furyl)methanamine
Canonical SMILES (Daylight)
c1ccc(cc1)CNCc1ccco1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID120329
ChemSpider ID35985
ChEMBL ID 1617227
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:02:53 (hh:mm:ss)

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