2-(4-Methylphenyl)ethanamine | C9H13N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UTD
FormulaC9H13N
IUPAC InChI Key
VKJXAQYPOTYDLO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
IUPAC Name
2-(4-methylphenyl)ethanamine
Common Name2-(4-Methylphenyl)ethanamine
Canonical SMILES (Daylight)
NCCc1ccc(cc1)C
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID16609
ChemSpider ID69207
ChEMBL ID 103299
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1 day, 2:23:25 (hh:mm:ss)

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