methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate

C15H16BrNO3 — CID 104653371

IUPACmethyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate
SMILESCOC(=O)C(C)(Nc1ccc(C)cc1)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO3/c1-10-4-6-11(7-5-10)17-15(2,14(18)19-3)12-8-9-13(16)20-12/h4-9,17H,1-3H3
InChIKeyJQHNKGZQJNENLX-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.85
Rot. Bonds4

About methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate

methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate (PubChem CID 104653371) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate
PubChem CID104653371
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate
SMILESCOC(=O)C(C)(Nc1ccc(C)cc1)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO3/c1-10-4-6-11(7-5-10)17-15(2,14(18)19-3)12-8-9-13(16)20-12/h4-9,17H,1-3H3
InChIKeyJQHNKGZQJNENLX-UHFFFAOYSA-N
XLogP3.85
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-anilino-2-(5-bromofuran-2-yl)propanoate
CID 104653374
methyl 2-(4-methylanilino)-2-phenylpropanoate
CID 60990669
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)propanoate
CID 60992217
methyl 2-(2-fluorophenyl)-2-(4-methylanilino)propanoate
CID 60991205
methyl 2-(4-bromophenyl)-2-(4-fluoroanilino)propanoate
CID 60990747
methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
CID 60994076
2-(5-bromofuran-2-yl)propan-2-ol
CID 66520373
methyl 2-ethyl-2-(4-methylanilino)butanoate
CID 54889628
2-(5-bromofuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104653465
methyl 3-(5-bromofuran-2-yl)-3-hydroxy-2-methylbutanoate
CID 104653955
methyl 2-(3-methylanilino)-2-pyridin-4-ylpropanoate
CID 60994077
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
CID 60993351

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate?
The IUPAC name of methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate (CID 104653371) is methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate.
What is the SMILES notation for methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate?
The canonical SMILES for methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate is COC(=O)C(C)(Nc1ccc(C)cc1)c1ccc(Br)o1.
What is the InChIKey of methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate?
The InChIKey is JQHNKGZQJNENLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-10-4-6-11(7-5-10)17-15(2,14(18)19-3)12-8-9-13(16)20-12/h4-9,17H,1-3H3.
What are the key properties of methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate?
methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate has a molecular weight of 338.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromofuran-2-yl)-2-(4-methylanilino)propanoate is sourced from PubChem (CID 104653371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).