methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate

C14H14BrNO3 — CID 63332980

IUPACmethyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccc(C)c(Br)c1
InChIInChI=1S/C14H14BrNO3/c1-9-3-4-11(7-12(9)15)16-8-10-5-6-19-13(10)14(17)18-2/h3-7,16H,8H2,1-2H3
InChIKeyUQWIJYIGHULDGV-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate

methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate (PubChem CID 63332980) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
PubChem CID63332980
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Namemethyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccc(C)c(Br)c1
InChIInChI=1S/C14H14BrNO3/c1-9-3-4-11(7-12(9)15)16-8-10-5-6-19-13(10)14(17)18-2/h3-7,16H,8H2,1-2H3
InChIKeyUQWIJYIGHULDGV-UHFFFAOYSA-N
XLogP3.75
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
CID 103251357
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
methyl 3-[(4-propylanilino)methyl]furan-2-carboxylate
CID 43425046
methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
CID 102853126
methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
CID 106954118
methyl 3-[[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]methyl]furan-2-carboxylate
CID 43790129
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
methyl 3-[(3-propoxyanilino)methyl]furan-2-carboxylate
CID 43435817
methyl 3-[(2-ethyl-6-methylanilino)methyl]furan-2-carboxylate
CID 60924016
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate (CID 63332980) is methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNc1ccc(C)c(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate?
The InChIKey is UQWIJYIGHULDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9-3-4-11(7-12(9)15)16-8-10-5-6-19-13(10)14(17)18-2/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate?
methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 63332980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).