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

C13H13BrClNS — CID 43757455

IUPACN-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC(C)c2sccc2Br)cc1Cl
InChIInChI=1S/C13H13BrClNS/c1-8-3-4-10(7-12(8)15)16-9(2)13-11(14)5-6-17-13/h3-7,9,16H,1-2H3
InChIKeyDLMKVJZAGUOOBR-UHFFFAOYSA-N
MW330.68 g/mol
LogP5.65
Rot. Bonds3

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

N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline (PubChem CID 43757455) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
PubChem CID43757455
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC NameN-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NC(C)c2sccc2Br)cc1Cl
InChIInChI=1S/C13H13BrClNS/c1-8-3-4-10(7-12(8)15)16-9(2)13-11(14)5-6-17-13/h3-7,9,16H,1-2H3
InChIKeyDLMKVJZAGUOOBR-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.68
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 43759920
4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
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
5-[1-(3-bromothiophen-2-yl)ethylamino]isoindole-1,3-dione
CID 43766297
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
CID 104651996
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 43761452
N-[1-(3-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 60943943
N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline
CID 43760286

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline (CID 43757455) is N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline is Cc1ccc(NC(C)c2sccc2Br)cc1Cl.
What is the InChIKey of N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
The InChIKey is DLMKVJZAGUOOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-8-3-4-10(7-12(8)15)16-9(2)13-11(14)5-6-17-13/h3-7,9,16H,1-2H3.
What are the key properties of N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline?
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline has a molecular weight of 330.68 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 43757455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).