2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline

C12H19NO3S — CID 106721630

IUPAC2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
SMILESCc1cc(OCCS(=O)(=O)C(C)C)ccc1N
InChIInChI=1S/C12H19NO3S/c1-9(2)17(14,15)7-6-16-11-4-5-12(13)10(3)8-11/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyOAZLFXLRDLSLSY-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.78
Rot. Bonds5

About 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline

2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline (PubChem CID 106721630) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline.

Molecular Properties

Compound Name2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
PubChem CID106721630
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
SMILESCc1cc(OCCS(=O)(=O)C(C)C)ccc1N
InChIInChI=1S/C12H19NO3S/c1-9(2)17(14,15)7-6-16-11-4-5-12(13)10(3)8-11/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyOAZLFXLRDLSLSY-UHFFFAOYSA-N
XLogP1.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721688
2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722837
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721
4-(2-aminoethoxy)-2-methylaniline
CID 15870804
4-(2-aminoethoxy)-2-methylaniline;dihydrochloride
CID 164607051
1-amino-4-[2-(dimethylsulfamoylamino)ethoxy]-2-methylbenzene
CID 39372778
4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 98644091
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
N-[[4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 106721971
2-methyl-4-nonoxyaniline
CID 43128997
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline?
The IUPAC name of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline (CID 106721630) is 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline.
What is the SMILES notation for 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline?
The canonical SMILES for 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline is Cc1cc(OCCS(=O)(=O)C(C)C)ccc1N.
What is the InChIKey of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline?
The InChIKey is OAZLFXLRDLSLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)17(14,15)7-6-16-11-4-5-12(13)10(3)8-11/h4-5,8-9H,6-7,13H2,1-3H3.
What are the key properties of 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline?
2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline has a molecular weight of 257.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline is sourced from PubChem (CID 106721630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).