1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine

C13H11Br2Cl2NS — CID 115830504

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)cccc1Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br2Cl2NS/c1-18-11(12-6-8(14)13(15)19-12)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyDBEMMDBMYJLYML-UHFFFAOYSA-N
MW444.02 g/mol
LogP6.08
Rot. Bonds4

About 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine

1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine (PubChem CID 115830504) has the molecular formula C13H11Br2Cl2NS and a molecular weight of 444.02 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
PubChem CID115830504
Molecular FormulaC13H11Br2Cl2NS
Molecular Weight444.02 g/mol
Exact Mass440.84
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)cccc1Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br2Cl2NS/c1-18-11(12-6-8(14)13(15)19-12)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3
InChIKeyDBEMMDBMYJLYML-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

1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 80530733
1-(2,5-dibromothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 107968086
1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
CID 80532976
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-chlorophenyl)-N-methylethanamine
CID 80531010
1-(4-bromo-3,5-dimethylphenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 114330396
1-(5-bromo-2-chlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830664
2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 115818809
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 80531073
2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 80537919
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-2-phenylethanamine
CID 102828408
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104996756
[2-(3-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]hydrazine
CID 102868609

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine (CID 115830504) is 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine is CNC(Cc1c(Cl)cccc1Cl)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
The InChIKey is DBEMMDBMYJLYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2Cl2NS/c1-18-11(12-6-8(14)13(15)19-12)5-7-9(16)3-2-4-10(7)17/h2-4,6,11,18H,5H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine?
1-(4,5-dibromothiophen-2-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-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 115830504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).