2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol

C16H25NO2 — CID 25226093

IUPAC2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])N(C)CC([2H])(c1ccc(O)cc1)C1(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=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/i1D3,3D2,4D2,5D2,10D2,11D2,15D
InChIKeyKYYIDSXMWOZKMP-MUKNAKPSSA-N
MW277.47 g/mol
LogP2.73
Rot. Bonds5

About 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol

2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol (PubChem CID 25226093) has the molecular formula C16H25NO2 and a molecular weight of 277.47 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
PubChem CID25226093
Molecular FormulaC16H25NO2
Molecular Weight277.47 g/mol
Exact Mass277.28
IUPAC Name2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])N(C)CC([2H])(c1ccc(O)cc1)C1(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=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/i1D3,3D2,4D2,5D2,10D2,11D2,15D
InChIKeyKYYIDSXMWOZKMP-MUKNAKPSSA-N
XLogP2.73
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol (CID 25226093) is 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol is [2H]C([2H])([2H])N(C)CC([2H])(c1ccc(O)cc1)C1(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
The InChIKey is KYYIDSXMWOZKMP-MUKNAKPSSA-N. The full InChI is 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/i1D3,3D2,4D2,5D2,10D2,11D2,15D.
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol?
2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol has a molecular weight of 277.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1-deuterio-1-(4-hydroxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 25226093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).