2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline

C11H16BrNS — CID 82761327

IUPAC2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cc(C)ccc1Br
InChIInChI=1S/C11H16BrNS/c1-9-4-5-10(12)11(8-9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyAQOTZMDOYLASFT-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.92
Rot. Bonds5

About 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline

2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline (PubChem CID 82761327) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline
PubChem CID82761327
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cc(C)ccc1Br
InChIInChI=1S/C11H16BrNS/c1-9-4-5-10(12)11(8-9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyAQOTZMDOYLASFT-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.92
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

2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
CID 43736602
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
2-bromo-N-(3-ethoxypropyl)-5-methylaniline
CID 82757543
2-bromo-N-(2-methoxyethyl)-5-methylaniline
CID 82757107
2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087335
2-bromo-5-methyl-N-[(4-methylphenyl)methyl]aniline
CID 82760988
6-(2-bromo-5-methylanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711517
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059
2-bromo-5-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82757124
1-N-(2-bromo-5-methylphenyl)-2-methylpropane-1,2-diamine
CID 126984180
2-bromo-5-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 82757110

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline (CID 82761327) is 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1cc(C)ccc1Br.
What is the InChIKey of 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is AQOTZMDOYLASFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-9-4-5-10(12)11(8-9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline?
2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 274.23 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 82761327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).