N-(2-Phenylethyl)-1-pentanamine | C13H21N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DJDM
FormulaC13H21N
IUPAC InChI Key
QHFQOMTWWHDQPQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H21N/c1-2-3-7-11-14-12-10-13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3
IUPAC Name
N-(2-phenylethyl)pentan-1-amine
Common NameN-(2-Phenylethyl)-1-pentanamine
Canonical SMILES (Daylight)
CCCCCNCCc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304116
ChemSpider ID11870352
ChEMBL ID 20355
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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:59:38 (hh:mm:ss)

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