methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate

C15H16BrNO3 — CID 107636489

IUPACmethyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2cccc(Br)c2C)o1
InChIInChI=1S/C15H16BrNO3/c1-9-11(16)5-4-6-12(9)17-10(2)13-7-8-14(20-13)15(18)19-3/h4-8,10,17H,1-3H3
InChIKeyAREQMGDGSUGRIA-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.31
Rot. Bonds4

About methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate

methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate (PubChem CID 107636489) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate
PubChem CID107636489
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Nc2cccc(Br)c2C)o1
InChIInChI=1S/C15H16BrNO3/c1-9-11(16)5-4-6-12(9)17-10(2)13-7-8-14(20-13)15(18)19-3/h4-8,10,17H,1-3H3
InChIKeyAREQMGDGSUGRIA-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]furan-2-carboxylate
CID 107592927
methyl 5-[1-(2,6-dibromo-4-methylanilino)ethyl]furan-2-carboxylate
CID 103236832
methyl 5-[1-(2-bromo-5-fluoroanilino)ethyl]furan-2-carboxylate
CID 107636665
methyl 5-[1-(2-bromo-4-fluoroanilino)ethyl]furan-2-carboxylate
CID 103236382
methyl 5-[1-(2,5-difluoro-4-methylanilino)ethyl]furan-2-carboxylate
CID 103586415
methyl 5-[1-(4-methoxy-2-methylanilino)ethyl]furan-2-carboxylate
CID 103249389
methyl 5-[1-(4-bromo-2-cyanoanilino)ethyl]furan-2-carboxylate
CID 103261890
methyl 5-[1-(2,4-dichloroanilino)ethyl]furan-2-carboxylate
CID 103232280
methyl 5-[1-(2-chloro-5-methoxyanilino)ethyl]furan-2-carboxylate
CID 103243613
3-[1-(5-bromofuran-2-yl)ethylamino]-2-methylbenzamide
CID 104652440
methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
CID 103230665
5-[1-[2-(methoxymethyl)anilino]ethyl]furan-2-carboxylic acid
CID 103247181

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate (CID 107636489) is methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Nc2cccc(Br)c2C)o1.
What is the InChIKey of methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate?
The InChIKey is AREQMGDGSUGRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9-11(16)5-4-6-12(9)17-10(2)13-7-8-14(20-13)15(18)19-3/h4-8,10,17H,1-3H3.
What are the key properties of methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate?
methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-bromo-2-methylanilino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 107636489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).