4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline

C13H13Br2NS — CID 43758862

IUPAC4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NC(C)c1sccc1Br
InChIInChI=1S/C13H13Br2NS/c1-8-7-10(14)3-4-12(8)16-9(2)13-11(15)5-6-17-13/h3-7,9,16H,1-2H3
InChIKeyKPVKJSGBTMXUBX-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.75
Rot. Bonds3

About 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline

4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline (PubChem CID 43758862) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
PubChem CID43758862
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC Name4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NC(C)c1sccc1Br
InChIInChI=1S/C13H13Br2NS/c1-8-7-10(14)3-4-12(8)16-9(2)13-11(15)5-6-17-13/h3-7,9,16H,1-2H3
InChIKeyKPVKJSGBTMXUBX-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.13
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 60792050
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 43759920
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
CID 43790989
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
4-bromo-2-methyl-N-(1-thieno[3,2-b]pyridin-6-ylethyl)aniline
CID 64831111
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylaniline
CID 82774797
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline
CID 43760286
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
N-[1-(3-bromothiophen-2-yl)ethyl]-2-propan-2-yloxyaniline
CID 43789755

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline?
The IUPAC name of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline (CID 43758862) is 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline is Cc1cc(Br)ccc1NC(C)c1sccc1Br.
What is the InChIKey of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline?
The InChIKey is KPVKJSGBTMXUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-8-7-10(14)3-4-12(8)16-9(2)13-11(15)5-6-17-13/h3-7,9,16H,1-2H3.
What are the key properties of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline?
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline has a molecular weight of 375.13 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline is sourced from PubChem (CID 43758862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).