1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine

C13H19NO4S — CID 117459726

IUPAC1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine
SMILESCOc1c(C2(N)CCC2)ccc(S(C)(=O)=O)c1OC
InChIInChI=1S/C13H19NO4S/c1-17-11-9(13(14)7-4-8-13)5-6-10(12(11)18-2)19(3,15)16/h5-6H,4,7-8,14H2,1-3H3
InChIKeyNKLYIGXTIAARDW-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.45
Rot. Bonds4

About 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine

1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine (PubChem CID 117459726) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine
PubChem CID117459726
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine
SMILESCOc1c(C2(N)CCC2)ccc(S(C)(=O)=O)c1OC
InChIInChI=1S/C13H19NO4S/c1-17-11-9(13(14)7-4-8-13)5-6-10(12(11)18-2)19(3,15)16/h5-6H,4,7-8,14H2,1-3H3
InChIKeyNKLYIGXTIAARDW-UHFFFAOYSA-N
XLogP1.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxy-3-methylsulfonylphenyl)cyclopentan-1-amine
CID 117482413
1-(2,4-dimethoxy-3-methylphenyl)cyclobutan-1-amine
CID 117316614
1-(2,3,4-trimethoxyphenyl)cyclopentan-1-amine
CID 117381460
1-[2,3-dimethoxy-4-(methoxymethyl)phenyl]cyclobutan-1-amine
CID 117381454
1-(5-methoxy-4-methyl-2-methylsulfonylphenyl)cyclobutan-1-amine
CID 117426783
1-(2-methoxy-3,4-dimethylphenyl)cycloheptan-1-amine
CID 103432757
1-(3,4-dimethoxy-2-methylphenyl)cyclopentan-1-amine
CID 117342967
3-(1-aminocyclobutyl)-6-chloro-2-methoxyphenol
CID 117327822
1-(4-fluoro-2-methoxy-3-methylphenyl)cyclohexan-1-amine
CID 117347352
1-(3,4-dimethoxy-2-methylphenyl)cyclohexan-1-amine
CID 117377333
[1-(2-methoxy-3-methylsulfonylphenyl)cyclohexyl]methanamine
CID 117479118
1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine
CID 117315660

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine?
The IUPAC name of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine (CID 117459726) is 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine.
What is the SMILES notation for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine?
The canonical SMILES for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine is COc1c(C2(N)CCC2)ccc(S(C)(=O)=O)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine?
The InChIKey is NKLYIGXTIAARDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-11-9(13(14)7-4-8-13)5-6-10(12(11)18-2)19(3,15)16/h5-6H,4,7-8,14H2,1-3H3.
What are the key properties of 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine?
1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine has a molecular weight of 285.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-methylsulfonylphenyl)cyclobutan-1-amine is sourced from PubChem (CID 117459726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).