2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine

C13H12Br3NOS — CID 115817818

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
SMILESCOc1ccc(CC(N)c2cc(Br)c(Br)s2)cc1Br
InChIInChI=1S/C13H12Br3NOS/c1-18-11-3-2-7(4-8(11)14)5-10(17)12-6-9(15)13(16)19-12/h2-4,6,10H,5,17H2,1H3
InChIKeyZEJKCLLCIWMOHK-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.29
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine

2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine (PubChem CID 115817818) has the molecular formula C13H12Br3NOS and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
PubChem CID115817818
Molecular FormulaC13H12Br3NOS
Molecular Weight470.02 g/mol
Exact Mass466.82
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
SMILESCOc1ccc(CC(N)c2cc(Br)c(Br)s2)cc1Br
InChIInChI=1S/C13H12Br3NOS/c1-18-11-3-2-7(4-8(11)14)5-10(17)12-6-9(15)13(16)19-12/h2-4,6,10H,5,17H2,1H3
InChIKeyZEJKCLLCIWMOHK-UHFFFAOYSA-N
XLogP5.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 80532924
2,3-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 80534250
2-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromophenyl)ethanamine
CID 107974001
2-(3-bromo-4-methoxyphenyl)-1-thiophen-3-ylethanamine
CID 54971373
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
2-(3-bromo-4-methoxyphenyl)-1-(3-methylfuran-2-yl)ethanamine
CID 104804312
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
CID 114022865
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
2-(3-bromo-4-methoxyphenyl)-1-(5-bromothiophen-2-yl)ethanol
CID 63893838
1-(3-bromo-4-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62553466
2-(3-bromo-4-methoxyphenyl)-1-(2,6-dimethyl-3-pyridinyl)ethanamine
CID 105110930

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine (CID 115817818) is 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine is COc1ccc(CC(N)c2cc(Br)c(Br)s2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
The InChIKey is ZEJKCLLCIWMOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br3NOS/c1-18-11-3-2-7(4-8(11)14)5-10(17)12-6-9(15)13(16)19-12/h2-4,6,10H,5,17H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine?
2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine has a molecular weight of 470.02 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine is sourced from PubChem (CID 115817818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).