3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline

C12H12BrNOS — CID 82858320

IUPAC3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1cc(Br)cc(NCc2ccsc2)c1
InChIInChI=1S/C12H12BrNOS/c1-15-12-5-10(13)4-11(6-12)14-7-9-2-3-16-8-9/h2-6,8,14H,7H2,1H3
InChIKeyDAXFZSFMFCWHHU-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.13
Rot. Bonds4

About 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline

3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline (PubChem CID 82858320) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
PubChem CID82858320
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1cc(Br)cc(NCc2ccsc2)c1
InChIInChI=1S/C12H12BrNOS/c1-15-12-5-10(13)4-11(6-12)14-7-9-2-3-16-8-9/h2-6,8,14H,7H2,1H3
InChIKeyDAXFZSFMFCWHHU-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
3-bromo-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
CID 65489410
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
CID 102822963
3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82860228
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
4-bromo-2,6-dimethyl-N-(thiophen-3-ylmethyl)aniline
CID 43646117
3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102881005
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
4-bromo-2,6-dichloro-N-(thiophen-3-ylmethyl)aniline
CID 28993157
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216
3-bromo-5-methoxy-N-(quinolin-6-ylmethyl)aniline
CID 82860690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline (CID 82858320) is 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline is COc1cc(Br)cc(NCc2ccsc2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is DAXFZSFMFCWHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-15-12-5-10(13)4-11(6-12)14-7-9-2-3-16-8-9/h2-6,8,14H,7H2,1H3.
What are the key properties of 3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline?
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 298.21 g/mol, XLogP of 4.13, 4 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-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 82858320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).