4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline

C16H27NO3S — CID 106721708

IUPAC4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(OCCS(=O)(=O)C(C)(C)C)c(C(C)C)cc1N
InChIInChI=1S/C16H27NO3S/c1-11(2)13-10-14(17)12(3)9-15(13)20-7-8-21(18,19)16(4,5)6/h9-11H,7-8,17H2,1-6H3
InChIKeyYTJCFBFFQHZBTO-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.29
Rot. Bonds5

About 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline

4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline (PubChem CID 106721708) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline
PubChem CID106721708
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(OCCS(=O)(=O)C(C)(C)C)c(C(C)C)cc1N
InChIInChI=1S/C16H27NO3S/c1-11(2)13-10-14(17)12(3)9-15(13)20-7-8-21(18,19)16(4,5)6/h9-11H,7-8,17H2,1-6H3
InChIKeyYTJCFBFFQHZBTO-UHFFFAOYSA-N
XLogP3.29
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.29
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

4-(3-methoxy-3-methylbutoxy)-2-methyl-5-propan-2-ylaniline
CID 103032541
4-[3-(dimethylamino)propoxy]-2-methyl-5-propan-2-ylaniline
CID 114524620
(1R)-1-[4-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]ethanamine
CID 106722564
2-methyl-4-[2-(2-methylpropoxy)ethoxy]-5-propan-2-ylaniline
CID 106449346
5-(4-amino-5-methyl-2-propan-2-ylphenoxy)pentan-1-ol
CID 65216687
4-(methoxymethoxy)-2-methyl-5-propan-2-ylaniline
CID 65365399
1-[4-(2-tert-butylsulfonylethoxy)-3-methylphenyl]ethanamine
CID 106722489
2-methyl-4-(2-phenylethoxy)-5-propan-2-ylaniline
CID 65216960
4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline
CID 65216740
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 80999631
2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64553762

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline?
The IUPAC name of 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline (CID 106721708) is 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline.
What is the SMILES notation for 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline?
The canonical SMILES for 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline is Cc1cc(OCCS(=O)(=O)C(C)(C)C)c(C(C)C)cc1N.
What is the InChIKey of 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline?
The InChIKey is YTJCFBFFQHZBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-11(2)13-10-14(17)12(3)9-15(13)20-7-8-21(18,19)16(4,5)6/h9-11H,7-8,17H2,1-6H3.
What are the key properties of 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline?
4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline has a molecular weight of 313.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline is sourced from PubChem (CID 106721708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).