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

C32H50N2O4 — CID 157063165

IUPAC1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])Oc1ccc(C(CN(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[2H]C([2H])([2H])Oc1ccc(C(CN)C2(O)CCCCC2)cc1
InChIInChI=1S/C17H27NO2.C15H23NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h7-10,16,19H,4-6,11-13H2,1-3H3;5-8,14,17H,2-4,9-11,16H2,1H3/i1D3,2D3,3D3;1D3
InChIKeyABOFFTILKMAVBR-AFJNRJHBSA-N
MW538.84 g/mol
LogP5.47
Rot. Bonds13

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

1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 157063165) has the molecular formula C32H50N2O4 and a molecular weight of 538.84 g/mol. Its IUPAC name is 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
PubChem CID157063165
Molecular FormulaC32H50N2O4
Molecular Weight538.84 g/mol
Exact Mass538.45
IUPAC Name1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])Oc1ccc(C(CN(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[2H]C([2H])([2H])Oc1ccc(C(CN)C2(O)CCCCC2)cc1
InChIInChI=1S/C17H27NO2.C15H23NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h7-10,16,19H,4-6,11-13H2,1-3H3;5-8,14,17H,2-4,9-11,16H2,1H3/i1D3,2D3,3D3;1D3
InChIKeyABOFFTILKMAVBR-AFJNRJHBSA-N
XLogP5.47
TPSA88.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 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) is 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol is [2H]C([2H])([2H])Oc1ccc(C(CN(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[2H]C([2H])([2H])Oc1ccc(C(CN)C2(O)CCCCC2)cc1.
What is the InChIKey of 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is ABOFFTILKMAVBR-AFJNRJHBSA-N. The full InChI is InChI=1S/C17H27NO2.C15H23NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h7-10,16,19H,4-6,11-13H2,1-3H3;5-8,14,17H,2-4,9-11,16H2,1H3/i1D3,2D3,3D3;1D3.
What are the key properties of 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol?
1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 538.84 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 157063165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).