1-(1,3-Benzodioxol-5-yl)-N-(4-fluorobenzyl)methanamine | C15H14FNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)22IU
FormulaC15H14FNO2
IUPAC InChI Key
QZYDHJQNBCPBGJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14FNO2/c16-13-4-1-11(2-5-13)8-17-9-12-3-6-14-15(7-12)19-10-18-14/h1-7,17H,8-10H2
IUPAC Name
1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]methanamine
Common Name1-(1,3-Benzodioxol-5-yl)-N-(4-fluorobenzyl)methanamine
Canonical SMILES (Daylight)
Fc1ccc(cc1)CNCc1ccc2c(c1)OCO2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249347
ChemSpider ID760934
ChEMBL ID 1624986
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time21:39:31 (hh:mm:ss)

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