2-(2-butan-2-ylsulfonylethyl)aniline

C12H19NO2S — CID 62496097

IUPAC2-(2-butan-2-ylsulfonylethyl)aniline
SMILESCCC(C)S(=O)(=O)CCc1ccccc1N
InChIInChI=1S/C12H19NO2S/c1-3-10(2)16(14,15)9-8-11-6-4-5-7-12(11)13/h4-7,10H,3,8-9,13H2,1-2H3
InChIKeyIWQZZAZOHDFZHA-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.02
Rot. Bonds5

About 2-(2-butan-2-ylsulfonylethyl)aniline

2-(2-butan-2-ylsulfonylethyl)aniline (PubChem CID 62496097) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(2-butan-2-ylsulfonylethyl)aniline.

Molecular Properties

Compound Name2-(2-butan-2-ylsulfonylethyl)aniline
PubChem CID62496097
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(2-butan-2-ylsulfonylethyl)aniline
SMILESCCC(C)S(=O)(=O)CCc1ccccc1N
InChIInChI=1S/C12H19NO2S/c1-3-10(2)16(14,15)9-8-11-6-4-5-7-12(11)13/h4-7,10H,3,8-9,13H2,1-2H3
InChIKeyIWQZZAZOHDFZHA-UHFFFAOYSA-N
XLogP2.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methylbutylsulfonyl)ethyl]aniline
CID 107751691
2-ethylaniline;sulfuric acid
CID 67820112
N-(2-aminophenyl)-4-butan-2-ylsulfonylbutanamide
CID 43444541
1-(2-aminophenyl)-N-methyl-N-propan-2-ylmethanesulfonamide
CID 62022605
2-(2-pentan-3-yloxyethyl)aniline
CID 102902683
ethane;2-ethylaniline
CID 90841248
2-ethylaniline;propane
CID 143529464
2-(2-benzylsulfonylethyl)aniline
CID 62496096
ethane;2-(3-methylbutyl)aniline
CID 143042088
2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline
CID 63659056
N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460402
2-[2-(3-chlorophenyl)sulfonylethyl]aniline
CID 55101756

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylsulfonylethyl)aniline?
The IUPAC name of 2-(2-butan-2-ylsulfonylethyl)aniline (CID 62496097) is 2-(2-butan-2-ylsulfonylethyl)aniline.
What is the SMILES notation for 2-(2-butan-2-ylsulfonylethyl)aniline?
The canonical SMILES for 2-(2-butan-2-ylsulfonylethyl)aniline is CCC(C)S(=O)(=O)CCc1ccccc1N.
What is the InChIKey of 2-(2-butan-2-ylsulfonylethyl)aniline?
The InChIKey is IWQZZAZOHDFZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-10(2)16(14,15)9-8-11-6-4-5-7-12(11)13/h4-7,10H,3,8-9,13H2,1-2H3.
What are the key properties of 2-(2-butan-2-ylsulfonylethyl)aniline?
2-(2-butan-2-ylsulfonylethyl)aniline has a molecular weight of 241.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylsulfonylethyl)aniline is sourced from PubChem (CID 62496097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).