4-[(1R)-2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol | C16H25NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8B19
FormulaC16H25NO2
IUPAC InChI Key
KYYIDSXMWOZKMP-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1
IUPAC Name
4-[(1R)-2-dimethylamino-1-(1-hydroxycyclohexyl)ethyl]phenol
Common Name4-[(1R)-2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
Canonical SMILES (Daylight)
CN(C[C@H](C1(O)CCCCC1)c1ccc(cc1)O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1398129
ChemSpider ID16788281
Clinical Phase (ChEMBL) 4
PDB hetId 29J
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3:33:44 (hh:mm:ss)

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