2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline

C12H17BrN2O2S — CID 114048091

IUPAC2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
SMILESCSC(C)CCNc1cc(C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-8-6-11(14-5-4-9(2)18-3)10(13)7-12(8)15(16)17/h6-7,9,14H,4-5H2,1-3H3
InChIKeyMEWIHIPAABFNQP-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.22
Rot. Bonds6

About 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline

2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline (PubChem CID 114048091) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
PubChem CID114048091
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
SMILESCSC(C)CCNc1cc(C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-8-6-11(14-5-4-9(2)18-3)10(13)7-12(8)15(16)17/h6-7,9,14H,4-5H2,1-3H3
InChIKeyMEWIHIPAABFNQP-UHFFFAOYSA-N
XLogP4.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
CID 113494064
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 103269504
2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 103269615
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
CID 103269471
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
CID 114048079
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline?
The IUPAC name of 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline (CID 114048091) is 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline?
The canonical SMILES for 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline is CSC(C)CCNc1cc(C)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline?
The InChIKey is MEWIHIPAABFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-8-6-11(14-5-4-9(2)18-3)10(13)7-12(8)15(16)17/h6-7,9,14H,4-5H2,1-3H3.
What are the key properties of 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline?
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline has a molecular weight of 333.25 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline is sourced from PubChem (CID 114048091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).