1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine

C18H23NO — CID 46218875

IUPAC1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(C(OCC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2)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/i1D3,2D3,3D3,7D,8D,9D,12D,13D2
InChIKeyQVYRGXJJSLMXQH-XQMZVPFKSA-N
MW284.48 g/mol
LogP3.66
Rot. Bonds9

About 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine

1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine (PubChem CID 46218875) has the molecular formula C18H23NO and a molecular weight of 284.48 g/mol. Its IUPAC name is 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine.

Molecular Properties

Compound Name1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
PubChem CID46218875
Molecular FormulaC18H23NO
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(C(OCC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2)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/i1D3,2D3,3D3,7D,8D,9D,12D,13D2
InChIKeyQVYRGXJJSLMXQH-XQMZVPFKSA-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 ≤ 500284.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
CID 46219753
1,1-dideuterio-N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2,2-dideuterio-N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;1,1-dideuterio-N,N-dimethyl-2-[phenyl-[2-(trideuteriomethyl)phenyl]methoxy]ethanamine;2,2-dideuterio-N,N-dimethyl-2-[phenyl-[2-(trideuteriomethyl)phenyl]methoxy]ethanamine;1,1-dideuterio-2-[(2-methylphenyl)-phenylmethoxy]-N,N-bis(trideuteriomethyl)ethanamine;2,2-dideuterio-2-[(2-methylphenyl)-phenylmethoxy]-N,N-bis(trideuteriomethyl)ethanamine;N,N-dimethyl-2-[phenyl-[2-(trideuteriomethyl)phenyl]methoxy]ethanamine;2-[(2-methylphenyl)-phenylmethoxy]-N,N-bis(trideuteriomethyl)ethanamine;2-[phenyl-[2-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine;1,1,2,2-tetradeuterio-N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;1,1,2,2-tetradeuterio-2-[(2-methylphenyl)-phenylmethoxy]-N,N-bis(trideuteriomethyl)ethanamine
CID 159294265
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
CID 76974743
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine
CID 46219877
1,1-dideuterio-N,N-dimethyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine
CID 59575915
N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
CID 4601
2-benzhydryloxyethyl(trimethyl)azanium
CID 26536
2,2-dideuterio-2-[deuterio-phenyl-[2-(trideuteriomethyl)phenyl]methoxy]-N,N-dimethylethanamine
CID 46219130
2-[(4-chlorophenyl)-phenylmethoxy]ethyl-trimethylazanium
CID 5051949
2-[(4-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 29152
2-[(2,6-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 56690077
2-[(4-bromophenyl)-phenylmethoxy]-N-[chloro(dideuterio)methyl]-1-deuterio-N-(trideuteriomethyl)ethanamine;hydrochloride
CID 91885114

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
The IUPAC name of 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine (CID 46218875) is 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine.
What is the SMILES notation for 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
The canonical SMILES for 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine is [2H]c1c([2H])c([2H])c(C([2H])([2H])[2H])c(C(OCC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2)c1[2H].
What is the InChIKey of 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
The InChIKey is QVYRGXJJSLMXQH-XQMZVPFKSA-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/i1D3,2D3,3D3,7D,8D,9D,12D,13D2.
What are the key properties of 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine?
1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine has a molecular weight of 284.48 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 1,1-dideuterio-2-[phenyl-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine is sourced from PubChem (CID 46218875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).