5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline

C13H21NO2S — CID 58493967

IUPAC5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline
SMILESCOc1c(N)cc(C(C)(C)C)cc1CS(C)=O
InChIInChI=1S/C13H21NO2S/c1-13(2,3)10-6-9(8-17(5)15)12(16-4)11(14)7-10/h6-7H,8,14H2,1-5H3
InChIKeyZGDAXHXPWLQVII-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.45
Rot. Bonds3

About 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline

5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline (PubChem CID 58493967) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound Name5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline
PubChem CID58493967
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline
SMILESCOc1c(N)cc(C(C)(C)C)cc1CS(C)=O
InChIInChI=1S/C13H21NO2S/c1-13(2,3)10-6-9(8-17(5)15)12(16-4)11(14)7-10/h6-7H,8,14H2,1-5H3
InChIKeyZGDAXHXPWLQVII-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.45
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

(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid
CID 150737660
5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol
CID 145338891
5-tert-butyl-2-methoxy-3-methylaniline
CID 21353746
N-[(3-amino-5-tert-butyl-2-methoxyphenyl)methyl]-N-(1-hydroxyethyl)acetamide
CID 151658412
1-[(3-amino-5-tert-butyl-2-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 66769299
3-amino-5-tert-butyl-2-methoxy-N-methylbenzamide
CID 23505820
2-(5-tert-butyl-3-chloro-2-methoxyphenyl)ethanamine
CID 83899229
4-methoxy-5-(methoxymethyl)benzene-1,3-diamine
CID 67440862
4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
CID 90210266
2,4,6-tris[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-1,3,5-triazine
CID 132609953
5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
CID 124562055
(3,5-ditert-butyl-2-methoxyanilino) methanesulfinate
CID 23540339

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline?
The IUPAC name of 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline (CID 58493967) is 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline?
The canonical SMILES for 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline is COc1c(N)cc(C(C)(C)C)cc1CS(C)=O.
What is the InChIKey of 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline?
The InChIKey is ZGDAXHXPWLQVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,3)10-6-9(8-17(5)15)12(16-4)11(14)7-10/h6-7H,8,14H2,1-5H3.
What are the key properties of 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline?
5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline has a molecular weight of 255.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 58493967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).