N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline

C13H13BrClNOS — CID 107621272

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc(Br)s2)ccc1Cl
InChIInChI=1S/C13H13BrClNOS/c1-8(12-5-6-13(14)18-12)16-9-3-4-10(15)11(7-9)17-2/h3-8,16H,1-2H3
InChIKeyDRVLMMIACDVMJH-UHFFFAOYSA-N
MW346.68 g/mol
LogP5.35
Rot. Bonds4

About N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline

N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline (PubChem CID 107621272) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
PubChem CID107621272
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc(Br)s2)ccc1Cl
InChIInChI=1S/C13H13BrClNOS/c1-8(12-5-6-13(14)18-12)16-9-3-4-10(15)11(7-9)17-2/h3-8,16H,1-2H3
InChIKeyDRVLMMIACDVMJH-UHFFFAOYSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.68
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
CID 63451284
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 54898292
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dichloroaniline
CID 63422945
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
1-(5-bromothiophen-2-yl)-1-(4-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 79700135
4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476
4-chloro-3-methoxy-N-(3-methylbutan-2-yl)aniline
CID 107270569
(4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol
CID 167190299
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
N-[1-(5-ethylthiophen-2-yl)ethyl]-3,4-dimethoxyaniline
CID 61334130
4-chloro-3-methoxy-N-(2-methyl-1-thiophen-2-ylpropyl)aniline
CID 107621215
4-chloro-N-(dithiophen-2-ylmethyl)-3-methoxyaniline
CID 107621004

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline (CID 107621272) is N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline is COc1cc(NC(C)c2ccc(Br)s2)ccc1Cl.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline?
The InChIKey is DRVLMMIACDVMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-8(12-5-6-13(14)18-12)16-9-3-4-10(15)11(7-9)17-2/h3-8,16H,1-2H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline?
N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline has a molecular weight of 346.68 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline is sourced from PubChem (CID 107621272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).