5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

C13H13BrClNOS — CID 62913568

IUPAC5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(Br)ccc2Cl)o1
InChIInChI=1S/C13H13BrClNOS/c1-18-8-11-4-3-10(17-11)7-16-13-6-9(14)2-5-12(13)15/h2-6,16H,7-8H2,1H3
InChIKeyTYDYDFJJGAAFMU-UHFFFAOYSA-N
MW346.68 g/mol
LogP5.17
Rot. Bonds5

About 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (PubChem CID 62913568) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
PubChem CID62913568
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(Br)ccc2Cl)o1
InChIInChI=1S/C13H13BrClNOS/c1-18-8-11-4-3-10(17-11)7-16-13-6-9(14)2-5-12(13)15/h2-6,16H,7-8H2,1H3
InChIKeyTYDYDFJJGAAFMU-UHFFFAOYSA-N
XLogP5.17
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
[5-[(5-bromo-2-chloroanilino)methyl]furan-2-yl]methanol
CID 64591430
4-chloro-N-methyl-3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzamide
CID 43786064
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 55118351
2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 103411489
N-[(5-bromo-2-fluorophenyl)methyl]-1-[5-(methylsulfanylmethyl)furan-2-yl]methanamine
CID 60957657
5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline
CID 43787832
4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 43760268
[5-[[4-chloro-3-(methylsulfanylmethyl)anilino]methyl]furan-2-yl]methanol
CID 84594625
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The IUPAC name of 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (CID 62913568) is 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is CSCc1ccc(CNc2cc(Br)ccc2Cl)o1.
What is the InChIKey of 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The InChIKey is TYDYDFJJGAAFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c1-18-8-11-4-3-10(17-11)7-16-13-6-9(14)2-5-12(13)15/h2-6,16H,7-8H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline has a molecular weight of 346.68 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 62913568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).