1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol

C17H27NO2 — CID 118118930

IUPAC1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])N(C)C([2H])([2H])[C@@H](c1ccc(CO)cc1)C1(O)CCCCC1
InChIInChI=1S/C17H27NO2/c1-18(2)12-16(17(20)10-4-3-5-11-17)15-8-6-14(13-19)7-9-15/h6-9,16,19-20H,3-5,10-13H2,1-2H3/t16-/m0/s1/i1D3,12D2
InChIKeyDMOPZDDGNKIQBJ-CKVVKRCTSA-N
MW282.44 g/mol
LogP2.52
Rot. Bonds6

About 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol

1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol (PubChem CID 118118930) has the molecular formula C17H27NO2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
PubChem CID118118930
Molecular FormulaC17H27NO2
Molecular Weight282.44 g/mol
Exact Mass282.24
IUPAC Name1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])N(C)C([2H])([2H])[C@@H](c1ccc(CO)cc1)C1(O)CCCCC1
InChIInChI=1S/C17H27NO2/c1-18(2)12-16(17(20)10-4-3-5-11-17)15-8-6-14(13-19)7-9-15/h6-9,16,19-20H,3-5,10-13H2,1-2H3/t16-/m0/s1/i1D3,12D2
InChIKeyDMOPZDDGNKIQBJ-CKVVKRCTSA-N
XLogP2.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[(1S)-1-(4-methylphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 118118928
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
1-[(1S)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225923
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68605984
1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride
CID 25225920
1-[2-[bis(trideuteriomethyl)amino]-1,2,2-trideuterio-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 59838744
1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide
CID 162117946
1-[2-[bis(trideuteriomethyl)amino]-1-deuterio-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterio-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-deuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-deuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1,2,2-trideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 157201287
1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 157063165
2,6-dideuterio-4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CID 25226830
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol (CID 118118930) is 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol is [2H]C([2H])([2H])N(C)C([2H])([2H])[C@@H](c1ccc(CO)cc1)C1(O)CCCCC1.
What is the InChIKey of 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
The InChIKey is DMOPZDDGNKIQBJ-CKVVKRCTSA-N. The full InChI is InChI=1S/C17H27NO2/c1-18(2)12-16(17(20)10-4-3-5-11-17)15-8-6-14(13-19)7-9-15/h6-9,16,19-20H,3-5,10-13H2,1-2H3/t16-/m0/s1/i1D3,12D2.
What are the key properties of 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol has a molecular weight of 282.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-dideuterio-1-[4-(hydroxymethyl)phenyl]-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 118118930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).