2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one

C15H17NO2S — CID 46307920

IUPAC2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCCC(Oc1ccc(C)cc1N)C(=O)c1cccs1
InChIInChI=1S/C15H17NO2S/c1-3-12(15(17)14-5-4-8-19-14)18-13-7-6-10(2)9-11(13)16/h4-9,12H,3,16H2,1-2H3
InChIKeyMLJXBUQRMRDDIM-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.68
Rot. Bonds5

About 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one

2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 46307920) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one
PubChem CID46307920
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one
SMILESCCC(Oc1ccc(C)cc1N)C(=O)c1cccs1
InChIInChI=1S/C15H17NO2S/c1-3-12(15(17)14-5-4-8-19-14)18-13-7-6-10(2)9-11(13)16/h4-9,12H,3,16H2,1-2H3
InChIKeyMLJXBUQRMRDDIM-UHFFFAOYSA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.68
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-(2-amino-4-methylphenoxy)-1-thiophen-2-ylpropan-1-one
CID 46307919
2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 46307899
2-(2-amino-4-methylphenoxy)-1-(4-ethylphenyl)butan-1-one
CID 46307783
2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one
CID 46307916
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
(3-amino-4-propan-2-yloxyphenyl)-thiophen-2-ylmethanone
CID 82152491
1-(2-amino-4-methylphenoxy)propane-1-sulfonic acid
CID 87293830
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
2-(2-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307371
2-(2-amino-4-methylphenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307778
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one (CID 46307920) is 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one is CCC(Oc1ccc(C)cc1N)C(=O)c1cccs1.
What is the InChIKey of 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is MLJXBUQRMRDDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-12(15(17)14-5-4-8-19-14)18-13-7-6-10(2)9-11(13)16/h4-9,12H,3,16H2,1-2H3.
What are the key properties of 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one?
2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 275.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylphenoxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 46307920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).