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

C13H13Br2NS — CID 43759920

IUPAC4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
SMILESCc1cc(NC(C)c2sccc2Br)ccc1Br
InChIInChI=1S/C13H13Br2NS/c1-8-7-10(3-4-11(8)14)16-9(2)13-12(15)5-6-17-13/h3-7,9,16H,1-2H3
InChIKeyJGXCGQNDFUNSDO-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.75
Rot. Bonds3

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

4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline (PubChem CID 43759920) 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]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
PubChem CID43759920
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC Name4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
SMILESCc1cc(NC(C)c2sccc2Br)ccc1Br
InChIInChI=1S/C13H13Br2NS/c1-8-7-10(3-4-11(8)14)16-9(2)13-12(15)5-6-17-13/h3-7,9,16H,1-2H3
InChIKeyJGXCGQNDFUNSDO-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

N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
3-[1-(3-bromothiophen-2-yl)ethylamino]phenol
CID 43771069
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
CID 43759216
N-[1-(3-bromothiophen-2-yl)ethyl]-1H-indol-5-amine
CID 43768700
4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782
5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
CID 43766297
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 43761452
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylaniline
CID 43104796
N-[1-(3-bromothiophen-2-yl)ethyl]-3-(methoxymethyl)aniline
CID 43778897
5-[1-(3-bromothiophen-2-yl)ethylamino]-1-methylpyridin-2-one
CID 54866057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline (CID 43759920) is 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline is Cc1cc(NC(C)c2sccc2Br)ccc1Br.
What is the InChIKey of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline?
The InChIKey is JGXCGQNDFUNSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-8-7-10(3-4-11(8)14)16-9(2)13-12(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]-3-methylaniline?
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-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]-3-methylaniline is sourced from PubChem (CID 43759920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).