1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine

C13H11Br2Cl2NS — CID 107968086

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)cccc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2Cl2NS/c1-18-11(8-6-12(14)19-13(8)15)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyBDNZHUFKXDFOOA-UHFFFAOYSA-N
MW444.02 g/mol
LogP6.08
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine

1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine (PubChem CID 107968086) has the molecular formula C13H11Br2Cl2NS and a molecular weight of 444.02 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
PubChem CID107968086
Molecular FormulaC13H11Br2Cl2NS
Molecular Weight444.02 g/mol
Exact Mass440.84
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)cccc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2Cl2NS/c1-18-11(8-6-12(14)19-13(8)15)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyBDNZHUFKXDFOOA-UHFFFAOYSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
CID 43486905
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830504
1-(5-bromo-2-chlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830664
1-(2,5-dibromothiophen-3-yl)-N-methyl-2-(4-propan-2-ylphenyl)ethanamine
CID 107968162
1-(2,5-dibromothiophen-3-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 43486882
1-(2,4-dichlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830438
1-(2,5-dibromothiophen-3-yl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 107968131
1-(2-bromo-3-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830097
1-(2,5-dibromothiophen-3-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 107968090
[1-(2,5-dibromothiophen-3-yl)-2-(2,6-dimethylphenyl)ethyl]hydrazine
CID 107970529
1-(4-bromo-2-methoxyphenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830255
1-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 63417950

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine (CID 107968086) is 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine is CNC(Cc1c(Cl)cccc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The InChIKey is BDNZHUFKXDFOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2Cl2NS/c1-18-11(8-6-12(14)19-13(8)15)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine has a molecular weight of 444.02 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 107968086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).