2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine

C17H21NO — CID 58297936

IUPAC2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(Oc2c([2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D2,17D
InChIKeyVHGCDTVCOLNTBX-CRVJRCIQSA-N
MW273.47 g/mol
LogP3.72
Rot. Bonds8

About 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine

2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine (PubChem CID 58297936) has the molecular formula C17H21NO and a molecular weight of 273.47 g/mol. Its IUPAC name is 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine
PubChem CID58297936
Molecular FormulaC17H21NO
Molecular Weight273.47 g/mol
Exact Mass273.28
IUPAC Name2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(Oc2c([2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D2,17D
InChIKeyVHGCDTVCOLNTBX-CRVJRCIQSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine?
The IUPAC name of 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine (CID 58297936) is 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine is [2H]c1c([2H])c([2H])c(C([2H])(Oc2c([2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])C([2H])([2H])CNC([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine?
The InChIKey is VHGCDTVCOLNTBX-CRVJRCIQSA-N. The full InChI is InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D2,17D.
What are the key properties of 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine?
2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine has a molecular weight of 273.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]-N-(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 58297936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).