3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline

C13H14BrNOS — CID 82868460

IUPAC3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline
SMILESCOc1cc(Br)cc(NCCc2cccs2)c1
InChIInChI=1S/C13H14BrNOS/c1-16-12-8-10(14)7-11(9-12)15-5-4-13-3-2-6-17-13/h2-3,6-9,15H,4-5H2,1H3
InChIKeyXLQCLFREUZFWPQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.17
Rot. Bonds5

About 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline

3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 82868460) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline
PubChem CID82868460
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline
SMILESCOc1cc(Br)cc(NCCc2cccs2)c1
InChIInChI=1S/C13H14BrNOS/c1-16-12-8-10(14)7-11(9-12)15-5-4-13-3-2-6-17-13/h2-3,6-9,15H,4-5H2,1H3
InChIKeyXLQCLFREUZFWPQ-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-N-(2-thiophen-2-ylethyl)aniline
CID 63774162
3-bromo-4-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 63775490
4-methoxy-3-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 55237863
4-fluoro-2-methoxy-N-(2-thiophen-2-ylethyl)aniline
CID 63774739
3-propan-2-yloxy-N-(2-thiophen-2-ylethyl)aniline
CID 83961408
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
3,4-dimethyl-N-(2-thiophen-2-ylethyl)aniline
CID 63773614
5-(3-bromo-5-methoxyanilino)pentan-1-ol
CID 82868448
3-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methoxybenzene-1,3-diamine
CID 106037597
4-iodo-N-(2-thiophen-2-ylethyl)aniline
CID 63775663
5-bromo-N-(2-thiophen-2-ylethyl)-2-(trifluoromethyl)aniline
CID 107285876
N-[2-(3-methoxyphenoxy)ethyl]-2-thiophen-2-ylethanamine
CID 62572275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline (CID 82868460) is 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline is COc1cc(Br)cc(NCCc2cccs2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is XLQCLFREUZFWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-16-12-8-10(14)7-11(9-12)15-5-4-13-3-2-6-17-13/h2-3,6-9,15H,4-5H2,1H3.
What are the key properties of 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline?
3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 312.23 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 82868460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).