2-Amino-3-methylphenol | C7H9NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YLIJ
FormulaC7H9NO
IUPAC InChI Key
FEDLEBCVFZMHBP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H9NO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,8H2,1H3
IUPAC Name
2-Amino-3-methylphenol
Common Name2-Amino-3-methylphenol
Canonical SMILES (Daylight)
Nc1c(C)cccc1O
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID39297
ChemSpider ID2282663
ChEMBL ID 3184934
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time5:59:05 (hh:mm:ss)

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