1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine

C17H21NO — CID 58297848

IUPAC1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C(Oc1ccc(C)cc1)c1ccccc1
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/i2D3,12D2,13D2
InChIKeyHBZGYXADKHAYTM-FIPDJUTDSA-N
MW262.40 g/mol
LogP3.72
Rot. Bonds7

About 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine

1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine (PubChem CID 58297848) has the molecular formula C17H21NO and a molecular weight of 262.40 g/mol. Its IUPAC name is 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine
PubChem CID58297848
Molecular FormulaC17H21NO
Molecular Weight262.40 g/mol
Exact Mass262.21
IUPAC Name1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C(Oc1ccc(C)cc1)c1ccccc1
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/i2D3,12D2,13D2
InChIKeyHBZGYXADKHAYTM-FIPDJUTDSA-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 ≤ 500262.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-dideuterio-N-methyl-3-(4-methylphenoxy)-3-phenylpropan-1-amine
CID 58297766
1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine
CID 58297914
3-deuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1-dideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2,2-dideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2-tetradeuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 162164790
1-methyl-4-(1-phenylbutoxy)benzene
CID 59718095
2-methyl-N-[2-(4-methylphenoxy)-2-phenylethyl]propan-1-amine
CID 63491990
N,N-diethyl-2-(4-methylphenoxy)-2-phenylethanamine
CID 117067240
N,N-dimethyl-5-(4-methylphenoxy)-5-phenylpentan-1-amine
CID 118530454
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
1-[2-methoxy-1-(4-methylphenoxy)ethyl]-4-methylbenzene
CID 59273396
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
1,4-bis(1,2-diphenylethoxy)benzene
CID 67207918
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine?
The IUPAC name of 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine (CID 58297848) is 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine is [2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])C(Oc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine?
The InChIKey is HBZGYXADKHAYTM-FIPDJUTDSA-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/i2D3,12D2,13D2.
What are the key properties of 1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine?
1,1,2,2-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine has a molecular weight of 262.40 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-tetradeuterio-3-(4-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 58297848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).