4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline

C12H11BrClNOS — CID 82857510

IUPAC4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2cc(Cl)cs2)ccc1Br
InChIInChI=1S/C12H11BrClNOS/c1-16-12-5-9(2-3-11(12)13)15-6-10-4-8(14)7-17-10/h2-5,7,15H,6H2,1H3
InChIKeyZULOEPDXEQKNBR-UHFFFAOYSA-N
MW332.65 g/mol
LogP4.78
Rot. Bonds4

About 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline

4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline (PubChem CID 82857510) has the molecular formula C12H11BrClNOS and a molecular weight of 332.65 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
PubChem CID82857510
Molecular FormulaC12H11BrClNOS
Molecular Weight332.65 g/mol
Exact Mass330.94
IUPAC Name4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2cc(Cl)cs2)ccc1Br
InChIInChI=1S/C12H11BrClNOS/c1-16-12-5-9(2-3-11(12)13)15-6-10-4-8(14)7-17-10/h2-5,7,15H,6H2,1H3
InChIKeyZULOEPDXEQKNBR-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methoxy-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]aniline
CID 82859876
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 104775781
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 79479165
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-2-methoxy-6-methylaniline
CID 79420515
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 79420119
4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486438
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline (CID 82857510) is 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline is COc1cc(NCc2cc(Cl)cs2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline?
The InChIKey is ZULOEPDXEQKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNOS/c1-16-12-5-9(2-3-11(12)13)15-6-10-4-8(14)7-17-10/h2-5,7,15H,6H2,1H3.
What are the key properties of 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline?
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline has a molecular weight of 332.65 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline is sourced from PubChem (CID 82857510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).