1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride

C17H28ClNO2 — CID 25225920

IUPAC1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride
SMILESCl.[2H]C([2H])N(C[C@@H](c1ccc(OC([2H])([2H])[2H])cc1)C1(O)CCCCC1)C([2H])([2H])[2H]
InChIInChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H/t16-;/m0./s1/i1D2,2D3,3D3;
InChIKeyQYRYFNHXARDNFZ-QIYBHEELSA-N
MW321.92 g/mol
LogP3.46
Rot. Bonds8

About 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride

1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride (PubChem CID 25225920) has the molecular formula C17H28ClNO2 and a molecular weight of 321.92 g/mol. Its IUPAC name is 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride
PubChem CID25225920
Molecular FormulaC17H28ClNO2
Molecular Weight321.92 g/mol
Exact Mass321.23
IUPAC Name1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride
SMILESCl.[2H]C([2H])N(C[C@@H](c1ccc(OC([2H])([2H])[2H])cc1)C1(O)CCCCC1)C([2H])([2H])[2H]
InChIInChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H/t16-;/m0./s1/i1D2,2D3,3D3;
InChIKeyQYRYFNHXARDNFZ-QIYBHEELSA-N
XLogP3.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.92
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride (CID 25225920) is 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride is Cl.[2H]C([2H])N(C[C@@H](c1ccc(OC([2H])([2H])[2H])cc1)C1(O)CCCCC1)C([2H])([2H])[2H].
What is the InChIKey of 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride?
The InChIKey is QYRYFNHXARDNFZ-QIYBHEELSA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H/t16-;/m0./s1/i1D2,2D3,3D3;.
What are the key properties of 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride?
1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride has a molecular weight of 321.92 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 25225920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).