1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine

C14H13Br2NO2S — CID 43486904

IUPAC1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCO2)c1cc(Br)sc1Br
InChIInChI=1S/C14H13Br2NO2S/c1-17-13(9-7-12(15)20-14(9)16)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7,13,17H,4-5H2,1H3
InChIKeyDENPXSDQYYWMBQ-UHFFFAOYSA-N
MW419.14 g/mol
LogP4.35
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine

1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine (PubChem CID 43486904) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
PubChem CID43486904
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Name1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCO2)c1cc(Br)sc1Br
InChIInChI=1S/C14H13Br2NO2S/c1-17-13(9-7-12(15)20-14(9)16)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7,13,17H,4-5H2,1H3
InChIKeyDENPXSDQYYWMBQ-UHFFFAOYSA-N
XLogP4.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine with MolForge

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960693
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43629800
1-(5-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483271
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 106857438
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyl-4-pyridinyl)methanamine
CID 106755205
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(6-methyl-3-pyridinyl)methanamine
CID 107968253
1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81283093
1-(4-cyclopropyloxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107969275
5-[(2,5-dibromothiophen-3-yl)-(methylamino)methyl]-1-methyl-3H-indol-2-one
CID 107960668

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine (CID 43486904) is 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine is CNC(c1ccc2c(c1)OCCO2)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The InChIKey is DENPXSDQYYWMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c1-17-13(9-7-12(15)20-14(9)16)8-2-3-10-11(6-8)19-5-4-18-10/h2-3,6-7,13,17H,4-5H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine has a molecular weight of 419.14 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine is sourced from PubChem (CID 43486904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).