2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline

C12H18BrNS — CID 103088274

IUPAC2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cccc(C)c1Br
InChIInChI=1S/C12H18BrNS/c1-10-6-5-7-11(12(10)13)14-8-3-4-9-15-2/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyBPDNOBPDBWKASL-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.31
Rot. Bonds6

About 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline

2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103088274) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
PubChem CID103088274
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1cccc(C)c1Br
InChIInChI=1S/C12H18BrNS/c1-10-6-5-7-11(12(10)13)14-8-3-4-9-15-2/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyBPDNOBPDBWKASL-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.31
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-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087335
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
CID 103087337
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
N'-methyl-N-(2-methylphenyl)-N'-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 114238373
2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103585178

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline (CID 103088274) is 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1cccc(C)c1Br.
What is the InChIKey of 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is BPDNOBPDBWKASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-10-6-5-7-11(12(10)13)14-8-3-4-9-15-2/h5-7,14H,3-4,8-9H2,1-2H3.
What are the key properties of 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline?
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 288.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103088274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).