N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine

C15H15Br2NO2S — CID 80532499

IUPACN-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)C1COc2ccccc2O1
InChIInChI=1S/C15H15Br2NO2S/c1-2-18-14(13-7-9(16)15(17)21-13)12-8-19-10-5-3-4-6-11(10)20-12/h3-7,12,14,18H,2,8H2,1H3
InChIKeyLOHDLFYBQCQADF-UHFFFAOYSA-N
MW433.17 g/mol
LogP4.76
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine (PubChem CID 80532499) has the molecular formula C15H15Br2NO2S and a molecular weight of 433.17 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine
PubChem CID80532499
Molecular FormulaC15H15Br2NO2S
Molecular Weight433.17 g/mol
Exact Mass430.92
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)C1COc2ccccc2O1
InChIInChI=1S/C15H15Br2NO2S/c1-2-18-14(13-7-9(16)15(17)21-13)12-8-19-10-5-3-4-6-11(10)20-12/h3-7,12,14,18H,2,8H2,1H3
InChIKeyLOHDLFYBQCQADF-UHFFFAOYSA-N
XLogP4.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.17
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine with MolForge

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Related Compounds

3-[chloro-(4,5-dibromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80534425
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 80531468
N-[2,3-dihydro-1,4-benzodioxin-3-yl-(3-methylphenyl)methyl]ethanamine
CID 65352203
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79180105
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine
CID 79180267
N-[(5-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 102764052
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 114655045
N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010368
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 65351956
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105044180
N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 81330145

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine (CID 80532499) is N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine is CCNC(c1cc(Br)c(Br)s1)C1COc2ccccc2O1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine?
The InChIKey is LOHDLFYBQCQADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO2S/c1-2-18-14(13-7-9(16)15(17)21-13)12-8-19-10-5-3-4-6-11(10)20-12/h3-7,12,14,18H,2,8H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine has a molecular weight of 433.17 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine is sourced from PubChem (CID 80532499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).