2,5-dibromo-N-(3-methylsulfanylpropyl)aniline

C10H13Br2NS — CID 43736602

IUPAC2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cc(Br)ccc1Br
InChIInChI=1S/C10H13Br2NS/c1-14-6-2-5-13-10-7-8(11)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyWLFWQBITVJPLLC-UHFFFAOYSA-N
MW339.10 g/mol
LogP4.38
Rot. Bonds5

About 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline

2,5-dibromo-N-(3-methylsulfanylpropyl)aniline (PubChem CID 43736602) has the molecular formula C10H13Br2NS and a molecular weight of 339.10 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
PubChem CID43736602
Molecular FormulaC10H13Br2NS
Molecular Weight339.10 g/mol
Exact Mass336.91
IUPAC Name2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cc(Br)ccc1Br
InChIInChI=1S/C10H13Br2NS/c1-14-6-2-5-13-10-7-8(11)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyWLFWQBITVJPLLC-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 54.38
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

5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82761327
2,5-dibromo-N-decylaniline
CID 63492917
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
2-(2,5-dibromoanilino)ethanol
CID 61467228
5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
CID 65253982
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
CID 79222849
2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
CID 103087337
5-(2,5-dibromoanilino)-N'-hydroxypentanimidamide
CID 77032478
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline (CID 43736602) is 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is WLFWQBITVJPLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NS/c1-14-6-2-5-13-10-7-8(11)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline?
2,5-dibromo-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 339.10 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 43736602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).