2-methyl-4-(2-methylpropylsulfonyl)aniline

C11H17NO2S — CID 81182256

IUPAC2-methyl-4-(2-methylpropylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)CC(C)C)ccc1N
InChIInChI=1S/C11H17NO2S/c1-8(2)7-15(13,14)10-4-5-11(12)9(3)6-10/h4-6,8H,7,12H2,1-3H3
InChIKeyQXHRXOHHMUDACF-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.01
Rot. Bonds3

About 2-methyl-4-(2-methylpropylsulfonyl)aniline

2-methyl-4-(2-methylpropylsulfonyl)aniline (PubChem CID 81182256) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropylsulfonyl)aniline
PubChem CID81182256
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name2-methyl-4-(2-methylpropylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)CC(C)C)ccc1N
InChIInChI=1S/C11H17NO2S/c1-8(2)7-15(13,14)10-4-5-11(12)9(3)6-10/h4-6,8H,7,12H2,1-3H3
InChIKeyQXHRXOHHMUDACF-UHFFFAOYSA-N
XLogP2.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.01
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

4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
4-benzylsulfonyl-2-methylaniline
CID 81182009
3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine
CID 64697371
2-methyl-4-pentan-2-ylsulfonylaniline
CID 107889539
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
1-(3,4-dimethylphenyl)sulfonyl-N-methylpropan-2-amine
CID 64640027
2-(4-amino-3-methylphenyl)sulfonylpropanenitrile
CID 81182427
2-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylacetamide
CID 81182333
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264
4-(2-ethoxyethylsulfonyl)-2-methylaniline
CID 81181513
2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881537
1-[4-(2-methylpropylsulfonyl)phenyl]ethanamine
CID 82550580

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpropylsulfonyl)aniline?
The IUPAC name of 2-methyl-4-(2-methylpropylsulfonyl)aniline (CID 81182256) is 2-methyl-4-(2-methylpropylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-4-(2-methylpropylsulfonyl)aniline?
The canonical SMILES for 2-methyl-4-(2-methylpropylsulfonyl)aniline is Cc1cc(S(=O)(=O)CC(C)C)ccc1N.
What is the InChIKey of 2-methyl-4-(2-methylpropylsulfonyl)aniline?
The InChIKey is QXHRXOHHMUDACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8(2)7-15(13,14)10-4-5-11(12)9(3)6-10/h4-6,8H,7,12H2,1-3H3.
What are the key properties of 2-methyl-4-(2-methylpropylsulfonyl)aniline?
2-methyl-4-(2-methylpropylsulfonyl)aniline has a molecular weight of 227.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropylsulfonyl)aniline is sourced from PubChem (CID 81182256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).