1-[3-(4-Methyl-1-piperazinyl)phenyl]methanamine | C12H19N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T366
FormulaC12H19N3
IUPAC InChI Key
VKTLTRIKVYJVOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3
IUPAC Name
[3-(4-methylpiperazin-1-yl)phenyl]methanamine
Common Name1-[3-(4-Methyl-1-piperazinyl)phenyl]methanamine
Canonical SMILES (Daylight)
NCc1cccc(c1)N1CCN(CC1)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID3814
ChemSpider ID4142675
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time13:19:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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