3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine

C13H19NO2S — CID 116962826

IUPAC3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine
SMILESCOc1cc(C2CC(N)C2)c(OC)cc1SC
InChIInChI=1S/C13H19NO2S/c1-15-11-7-13(17-3)12(16-2)6-10(11)8-4-9(14)5-8/h6-9H,4-5,14H2,1-3H3
InChIKeyWXVKOMRCBULSOH-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.63
Rot. Bonds4

About 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine

3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine (PubChem CID 116962826) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine
PubChem CID116962826
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine
SMILESCOc1cc(C2CC(N)C2)c(OC)cc1SC
InChIInChI=1S/C13H19NO2S/c1-15-11-7-13(17-3)12(16-2)6-10(11)8-4-9(14)5-8/h6-9H,4-5,14H2,1-3H3
InChIKeyWXVKOMRCBULSOH-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
N'-(2,5-dimethoxy-4-methylsulfanylphenyl)methanediamine
CID 115225488
N-(azetidin-3-ylmethyl)-2,5-dimethoxy-4-methylsulfanylaniline
CID 115207328
3-(2,4-dimethoxyphenyl)cyclopentan-1-amine
CID 64503651
3-(2-methoxy-5-methylphenyl)cyclopentan-1-amine
CID 64505766
3-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 119759977
2-amino-1-(2,5-dimethoxy-4-methylsulfanylphenyl)ethanol
CID 117360537
3-(4-methoxy-2,3,5-trimethylphenyl)cyclobutan-1-amine
CID 116962770
5-methoxy-6-methylsulfanyl-1,3-benzodioxole
CID 123594562
2,5-dimethoxy-4-methylsulfanylbenzonitrile
CID 117298733
3-(2,5-dimethoxyphenyl)cycloheptan-1-amine
CID 64505800
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine?
The IUPAC name of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine (CID 116962826) is 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine is COc1cc(C2CC(N)C2)c(OC)cc1SC.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine?
The InChIKey is WXVKOMRCBULSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-11-7-13(17-3)12(16-2)6-10(11)8-4-9(14)5-8/h6-9H,4-5,14H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine?
3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine has a molecular weight of 253.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylsulfanylphenyl)cyclobutan-1-amine is sourced from PubChem (CID 116962826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).