3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline

C13H13BrClNOS — CID 82858247

IUPAC3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc(Cl)s2)c1
InChIInChI=1S/C13H13BrClNOS/c1-8(12-3-4-13(15)18-12)16-10-5-9(14)6-11(7-10)17-2/h3-8,16H,1-2H3
InChIKeyONUSIZDKSBLPMJ-UHFFFAOYSA-N
MW346.68 g/mol
LogP5.35
Rot. Bonds4

About 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline

3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline (PubChem CID 82858247) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline
PubChem CID82858247
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc(Cl)s2)c1
InChIInChI=1S/C13H13BrClNOS/c1-8(12-3-4-13(15)18-12)16-10-5-9(14)6-11(7-10)17-2/h3-8,16H,1-2H3
InChIKeyONUSIZDKSBLPMJ-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-chlorothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 43438960
3-bromo-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 82858085
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 54898292
3,5-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43438966
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
4-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-2,6-difluoroaniline
CID 65469266
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
3-bromo-N-[1-(furan-2-yl)ethyl]-5-methoxyaniline
CID 82858224
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 54954956
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-propan-2-ylaniline
CID 43381993
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
CID 43678129
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline (CID 82858247) is 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline is COc1cc(Br)cc(NC(C)c2ccc(Cl)s2)c1.
What is the InChIKey of 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline?
The InChIKey is ONUSIZDKSBLPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-8(12-3-4-13(15)18-12)16-10-5-9(14)6-11(7-10)17-2/h3-8,16H,1-2H3.
What are the key properties of 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline?
3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-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 3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyaniline is sourced from PubChem (CID 82858247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).