1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine

C18H19NOS — CID 58297812

IUPAC1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine
SMILES[2H]c1sc(C([2H])(Oc2cccc3ccccc23)C([2H])([2H])C([2H])([2H])NC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/i1D3,5D,10D,11D2,12D2,13D,17D
InChIKeyZEUITGRIYCTCEM-HNRGWQSPSA-N
MW308.49 g/mol
LogP4.63
Rot. Bonds7

About 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine

1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine (PubChem CID 58297812) has the molecular formula C18H19NOS and a molecular weight of 308.49 g/mol. Its IUPAC name is 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine
PubChem CID58297812
Molecular FormulaC18H19NOS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine
SMILES[2H]c1sc(C([2H])(Oc2cccc3ccccc23)C([2H])([2H])C([2H])([2H])NC([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/i1D3,5D,10D,11D2,12D2,13D,17D
InChIKeyZEUITGRIYCTCEM-HNRGWQSPSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine?
The IUPAC name of 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine (CID 58297812) is 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine?
The canonical SMILES for 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine is [2H]c1sc(C([2H])(Oc2cccc3ccccc23)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-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine?
The InChIKey is ZEUITGRIYCTCEM-HNRGWQSPSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/i1D3,5D,10D,11D2,12D2,13D,17D.
What are the key properties of 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine?
1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine has a molecular weight of 308.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3-pentadeuterio-3-naphthalen-1-yloxy-N-(trideuteriomethyl)-3-(3,4,5-trideuteriothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 58297812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).