2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline

C12H17Br2NS — CID 103087335

IUPAC2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1c(Br)cc(C)cc1Br
InChIInChI=1S/C12H17Br2NS/c1-9-7-10(13)12(11(14)8-9)15-5-3-4-6-16-2/h7-8,15H,3-6H2,1-2H3
InChIKeyFNZMOLJPWDJLGV-UHFFFAOYSA-N
MW367.15 g/mol
LogP5.08
Rot. Bonds6

About 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline

2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087335) has the molecular formula C12H17Br2NS and a molecular weight of 367.15 g/mol. Its IUPAC name is 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087335
Molecular FormulaC12H17Br2NS
Molecular Weight367.15 g/mol
Exact Mass364.94
IUPAC Name2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1c(Br)cc(C)cc1Br
InChIInChI=1S/C12H17Br2NS/c1-9-7-10(13)12(11(14)8-9)15-5-3-4-6-16-2/h7-8,15H,3-6H2,1-2H3
InChIKeyFNZMOLJPWDJLGV-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.15
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
CID 103087337
5-(2,6-dibromo-4-methylanilino)pentan-1-ol
CID 62226962
4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
CID 103087339
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274
2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82761327
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
2,6-dibromo-N-(2-methoxyethyl)-4-methylaniline
CID 28991485
4-(2,6-dibromo-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028778
2,6-dibromo-N-but-3-ynyl-4-methylaniline
CID 63655061
2-bromo-4-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920154

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline (CID 103087335) is 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1c(Br)cc(C)cc1Br.
What is the InChIKey of 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is FNZMOLJPWDJLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NS/c1-9-7-10(13)12(11(14)8-9)15-5-3-4-6-16-2/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline?
2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 367.15 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).