4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline

C13H14BrNOS — CID 79479165

IUPAC4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCOc1cc(NCc2ccc(C)s2)ccc1Br
InChIInChI=1S/C13H14BrNOS/c1-9-3-5-11(17-9)8-15-10-4-6-12(14)13(7-10)16-2/h3-7,15H,8H2,1-2H3
InChIKeyNHCBSQRXOCLPLC-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.44
Rot. Bonds4

About 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline

4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 79479165) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID79479165
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCOc1cc(NCc2ccc(C)s2)ccc1Br
InChIInChI=1S/C13H14BrNOS/c1-9-3-5-11(17-9)8-15-10-4-6-12(14)13(7-10)16-2/h3-7,15H,8H2,1-2H3
InChIKeyNHCBSQRXOCLPLC-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 79479165) is 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline is COc1cc(NCc2ccc(C)s2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is NHCBSQRXOCLPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-9-3-5-11(17-9)8-15-10-4-6-12(14)13(7-10)16-2/h3-7,15H,8H2,1-2H3.
What are the key properties of 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline?
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 312.23 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 79479165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).