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

C13H12BrNO3 — CID 103231652

IUPAC2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid
SMILESCc1ccc(NCc2occc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H12BrNO3/c1-8-2-3-11(10(14)6-8)15-7-12-9(13(16)17)4-5-18-12/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyLTJLGVSLTQUVOE-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.66
Rot. Bonds4

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

2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid (PubChem CID 103231652) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid
PubChem CID103231652
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid
SMILESCc1ccc(NCc2occc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H12BrNO3/c1-8-2-3-11(10(14)6-8)15-7-12-9(13(16)17)4-5-18-12/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyLTJLGVSLTQUVOE-UHFFFAOYSA-N
XLogP3.66
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 103247626
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
2-[[2-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 106760141
2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249632
N-[(3-bromofuran-2-yl)methyl]-2,5-dimethylaniline
CID 103818073
N-benzyl-2-bromo-4-methylaniline
CID 11242845
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756
2-[[(2-methylfuran-3-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 23825130
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 83133234
2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid
CID 103236435

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid (CID 103231652) is 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid is Cc1ccc(NCc2occc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is LTJLGVSLTQUVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-8-2-3-11(10(14)6-8)15-7-12-9(13(16)17)4-5-18-12/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid?
2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103231652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).