2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

C14H15Br2NO2S — CID 103411489

IUPAC2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCOc1cc(NCc2ccc(CSC)o2)c(Br)cc1Br
InChIInChI=1S/C14H15Br2NO2S/c1-18-14-6-13(11(15)5-12(14)16)17-7-9-3-4-10(19-9)8-20-2/h3-6,17H,7-8H2,1-2H3
InChIKeyDARUCFGBAZHAMP-UHFFFAOYSA-N
MW421.15 g/mol
LogP5.29
Rot. Bonds6

About 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (PubChem CID 103411489) has the molecular formula C14H15Br2NO2S and a molecular weight of 421.15 g/mol. Its IUPAC name is 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
PubChem CID103411489
Molecular FormulaC14H15Br2NO2S
Molecular Weight421.15 g/mol
Exact Mass418.92
IUPAC Name2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCOc1cc(NCc2ccc(CSC)o2)c(Br)cc1Br
InChIInChI=1S/C14H15Br2NO2S/c1-18-14-6-13(11(15)5-12(14)16)17-7-9-3-4-10(19-9)8-20-2/h3-6,17H,7-8H2,1-2H3
InChIKeyDARUCFGBAZHAMP-UHFFFAOYSA-N
XLogP5.29
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.15
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 103412105
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 62913568
[5-[(4,5-dimethoxy-2-methylanilino)methyl]furan-2-yl]methanol
CID 64580358
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 55118351
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
[5-[(5-bromo-2-methoxyanilino)methyl]furan-2-yl]methanol
CID 64591606
3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
2,4-dibromo-5-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 103412284
2-[(2,4-dibromo-5-methoxyanilino)methyl]benzamide
CID 103413096

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The IUPAC name of 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (CID 103411489) is 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is COc1cc(NCc2ccc(CSC)o2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The InChIKey is DARUCFGBAZHAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO2S/c1-18-14-6-13(11(15)5-12(14)16)17-7-9-3-4-10(19-9)8-20-2/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline has a molecular weight of 421.15 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 103411489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).