4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline

C11H14BrCl2NS — CID 103087339

IUPAC4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C11H14BrCl2NS/c1-16-5-3-2-4-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyUAAZFAGQHMKVKJ-UHFFFAOYSA-N
MW343.12 g/mol
LogP5.31
Rot. Bonds6

About 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline

4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087339) has the molecular formula C11H14BrCl2NS and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087339
Molecular FormulaC11H14BrCl2NS
Molecular Weight343.12 g/mol
Exact Mass340.94
IUPAC Name4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C11H14BrCl2NS/c1-16-5-3-2-4-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
InChIKeyUAAZFAGQHMKVKJ-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.12
LogP ≤ 55.31
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
4-bromo-2,6-dichloro-N-pentylaniline
CID 28992958
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087335
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)aniline
CID 113326312
4-bromo-2,6-dichloro-N-(3-ethoxypropyl)aniline
CID 65175213
4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
4-bromo-2,6-dichloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63961201
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
4-(4-bromo-2,6-dichloroanilino)-2-methylbutan-2-ol
CID 79361423
4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline
CID 60943372
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline (CID 103087339) is 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is UAAZFAGQHMKVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl2NS/c1-16-5-3-2-4-15-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3.
What are the key properties of 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline?
4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 343.12 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).