2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine

C18H23NO — CID 46219753

IUPAC2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]c1c([2H])c([2H])c(C(OCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyQVYRGXJJSLMXQH-JQHAILBLSA-N
MW287.50 g/mol
LogP3.66
Rot. Bonds9

About 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine

2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine (PubChem CID 46219753) has the molecular formula C18H23NO and a molecular weight of 287.50 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
PubChem CID46219753
Molecular FormulaC18H23NO
Molecular Weight287.50 g/mol
Exact Mass287.29
IUPAC Name2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]c1c([2H])c([2H])c(C(OCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyQVYRGXJJSLMXQH-JQHAILBLSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
The IUPAC name of 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine (CID 46219753) is 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine.
What is the SMILES notation for 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
The canonical SMILES for 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine is [2H]c1c([2H])c([2H])c(C(OCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c([2H])c([2H])c([2H])c([2H])c2C([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
The InChIKey is QVYRGXJJSLMXQH-JQHAILBLSA-N. The full InChI is InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/i1D3,2D3,3D3,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine has a molecular weight of 287.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine is sourced from PubChem (CID 46219753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).