3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine

C18H17NO — CID 154588212

IUPAC3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine
SMILES[2H]/C=C(\NC/C(=C/[2H])C([2H])([2H])[2H])c1cccc2c1oc1ccccc12
InChIInChI=1S/C18H17NO/c1-12(2)11-19-13(3)14-8-6-9-16-15-7-4-5-10-17(15)20-18(14)16/h4-10,19H,1,3,11H2,2H3/i1D,2D3,3D/b12-1+,13-3-
InChIKeyOXEIZABJIMKCPJ-HKYCOBANSA-N
MW268.37 g/mol
LogP4.72
Rot. Bonds5

About 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine

3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine (PubChem CID 154588212) has the molecular formula C18H17NO and a molecular weight of 268.37 g/mol. Its IUPAC name is 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine
PubChem CID154588212
Molecular FormulaC18H17NO
Molecular Weight268.37 g/mol
Exact Mass268.16
IUPAC Name3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine
SMILES[2H]/C=C(\NC/C(=C/[2H])C([2H])([2H])[2H])c1cccc2c1oc1ccccc12
InChIInChI=1S/C18H17NO/c1-12(2)11-19-13(3)14-8-6-9-16-15-7-4-5-10-17(15)20-18(14)16/h4-10,19H,1,3,11H2,2H3/i1D,2D3,3D/b12-1+,13-3-
InChIKeyOXEIZABJIMKCPJ-HKYCOBANSA-N
XLogP4.72
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-dibenzofuran-4-ylethanone
CID 15691981
4-[1-(2-methylphenyl)ethenyl]dibenzofuran
CID 144645412
4-pent-2-en-2-yldibenzofuran
CID 123566469
dibenzofuran-4-carboximidamide
CID 142482098
dibenzofuran-4-yl(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939231
N-dibenzofuran-4-ylpropanamide
CID 138533625
dibenzofuran-4-yl(trimethyl)silane
CID 10752569
naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
dibenzofuran;ethanol
CID 174821059
N-(2-methylbutyl)dibenzofuran-4-amine
CID 167309390
4-(1-deuteriocyclohexyl)dibenzofuran
CID 157279405
dibenzofuran-4-ylmethanamine
CID 82606963

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine?
The IUPAC name of 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine (CID 154588212) is 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine?
The canonical SMILES for 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine is [2H]/C=C(\NC/C(=C/[2H])C([2H])([2H])[2H])c1cccc2c1oc1ccccc12.
What is the InChIKey of 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine?
The InChIKey is OXEIZABJIMKCPJ-HKYCOBANSA-N. The full InChI is InChI=1S/C18H17NO/c1-12(2)11-19-13(3)14-8-6-9-16-15-7-4-5-10-17(15)20-18(14)16/h4-10,19H,1,3,11H2,2H3/i1D,2D3,3D/b12-1+,13-3-.
What are the key properties of 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine?
3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine has a molecular weight of 268.37 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-N-(2-deuterio-1-dibenzofuran-4-ylethenyl)-2-(trideuteriomethyl)prop-2-en-1-amine is sourced from PubChem (CID 154588212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).