4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline

C16H14BrNOS2 — CID 82859876

IUPAC4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
SMILESCOc1cc(NCc2cc(-c3cccs3)cs2)ccc1Br
InChIInChI=1S/C16H14BrNOS2/c1-19-15-8-12(4-5-14(15)17)18-9-13-7-11(10-21-13)16-3-2-6-20-16/h2-8,10,18H,9H2,1H3
InChIKeyOUSIDEMLLJVQRO-UHFFFAOYSA-N
MW380.33 g/mol
LogP5.86
Rot. Bonds5

About 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline

4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline (PubChem CID 82859876) has the molecular formula C16H14BrNOS2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
PubChem CID82859876
Molecular FormulaC16H14BrNOS2
Molecular Weight380.33 g/mol
Exact Mass378.97
IUPAC Name4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
SMILESCOc1cc(NCc2cc(-c3cccs3)cs2)ccc1Br
InChIInChI=1S/C16H14BrNOS2/c1-19-15-8-12(4-5-14(15)17)18-9-13-7-11(10-21-13)16-3-2-6-20-16/h2-8,10,18H,9H2,1H3
InChIKeyOUSIDEMLLJVQRO-UHFFFAOYSA-N
XLogP5.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43775928
4-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 43766039
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
4-[(4-thiophen-2-ylthiophen-2-yl)methylamino]phenol
CID 43790423
4-N,4-N-dimethyl-1-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 43778754
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804063
4-methoxy-2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 63476524
N-[(4-thiophen-2-ylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788599
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 79479165
1-(2-bromophenyl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 43433659
4-methoxy-N-[(4-phenylthiophen-2-yl)methyl]aniline
CID 61019202
4-methoxy-3-methyl-N-(thiophen-2-ylmethyl)aniline
CID 61059321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline (CID 82859876) is 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline is COc1cc(NCc2cc(-c3cccs3)cs2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
The InChIKey is OUSIDEMLLJVQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS2/c1-19-15-8-12(4-5-14(15)17)18-9-13-7-11(10-21-13)16-3-2-6-20-16/h2-8,10,18H,9H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline?
4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline has a molecular weight of 380.33 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 82859876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).