1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine

C13H12Br2ClNS — CID 114025025

IUPAC1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Br)s1)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H12Br2ClNS/c1-17-12(7-9-3-5-13(15)18-9)10-4-2-8(16)6-11(10)14/h2-6,12,17H,7H2,1H3
InChIKeyWIRBSSGSEACPIE-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.43
Rot. Bonds4

About 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine

1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine (PubChem CID 114025025) has the molecular formula C13H12Br2ClNS and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
PubChem CID114025025
Molecular FormulaC13H12Br2ClNS
Molecular Weight409.57 g/mol
Exact Mass406.87
IUPAC Name1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Br)s1)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H12Br2ClNS/c1-17-12(7-9-3-5-13(15)18-9)10-4-2-8(16)6-11(10)14/h2-6,12,17H,7H2,1H3
InChIKeyWIRBSSGSEACPIE-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-methylphenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
CID 115840991
2-(5-bromothiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
CID 114022091
1-(2-bromo-4-chlorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 114025371
1-(2-bromo-4-chlorophenyl)-2-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 107992590
[2-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)ethyl]hydrazine
CID 105295646
1-(2-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 107988832
1-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-N-methylethanamine
CID 107992572
1-(2-bromo-4-chlorophenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 107995550
1-(2-bromo-4-chlorophenyl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 107988881
2-(5-chloro-2-fluorophenyl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107947073
1-(5-chloro-2-fluorophenyl)-2-(5-chlorothiophen-2-yl)-N-methylethanamine
CID 114886081
1-(2-bromo-4-chlorophenyl)-2-(5-bromo-2-methoxyphenyl)-N-methylethanamine
CID 107992250

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine (CID 114025025) is 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine is CNC(Cc1ccc(Br)s1)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine?
The InChIKey is WIRBSSGSEACPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2ClNS/c1-17-12(7-9-3-5-13(15)18-9)10-4-2-8(16)6-11(10)14/h2-6,12,17H,7H2,1H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine?
1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine has a molecular weight of 409.57 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 114025025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).