1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine

C17H21NO — CID 58297914

IUPAC1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(Oc2ccc(C)cc2)C([2H])([2H])C([2H])([2H])NC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C17H21NO/c1-14-8-10-16(11-9-14)19-17(12-13-18-2)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3/i2D3,3D,4D,5D,6D,7D,12D2,13D2,17D
InChIKeyHBZGYXADKHAYTM-AAIRCISSSA-N
MW268.44 g/mol
LogP3.72
Rot. Bonds7

About 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine

1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine (PubChem CID 58297914) has the molecular formula C17H21NO and a molecular weight of 268.44 g/mol. Its IUPAC name is 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine
PubChem CID58297914
Molecular FormulaC17H21NO
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(Oc2ccc(C)cc2)C([2H])([2H])C([2H])([2H])NC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C17H21NO/c1-14-8-10-16(11-9-14)19-17(12-13-18-2)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3/i2D3,3D,4D,5D,6D,7D,12D2,13D2,17D
InChIKeyHBZGYXADKHAYTM-AAIRCISSSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine
CID 58297848
N-methyl-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 58297794
2,2-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2,3-pentadeuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,3-trideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2,2,3-trideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 162164792
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
1,1-dideuterio-N-methyl-3-(4-methylphenoxy)-3-phenylpropan-1-amine
CID 58297766
2,3,4,6-tetradeuterio-5-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol
CID 25177762
1-(diethoxymethoxy)-4-methylbenzene
CID 86206447
5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol
CID 155455009
N-[(4-methylphenyl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43492161
1-methyl-4-(1-phenylbutoxy)benzene
CID 59718095
1-[2-methoxy-1-(4-methylphenoxy)ethyl]-4-methylbenzene
CID 59273396
3,3-bis(4-methylphenoxy)propylphosphane
CID 155662806

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine?
The IUPAC name of 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine (CID 58297914) is 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine is [2H]c1c([2H])c([2H])c(C([2H])(Oc2ccc(C)cc2)C([2H])([2H])C([2H])([2H])NC([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine?
The InChIKey is HBZGYXADKHAYTM-AAIRCISSSA-N. The full InChI is InChI=1S/C17H21NO/c1-14-8-10-16(11-9-14)19-17(12-13-18-2)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3/i2D3,3D,4D,5D,6D,7D,12D2,13D2,17D.
What are the key properties of 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine?
1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine has a molecular weight of 268.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 58297914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).