3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid

C13H12BrNO3 — CID 43737265

IUPAC3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2ccc(Br)o2)cccc1C(=O)O
InChIInChI=1S/C13H12BrNO3/c1-8-10(13(16)17)3-2-4-11(8)15-7-9-5-6-12(14)18-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyMGMMTUBWGUABTH-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.66
Rot. Bonds4

About 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid

3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid (PubChem CID 43737265) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
PubChem CID43737265
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2ccc(Br)o2)cccc1C(=O)O
InChIInChI=1S/C13H12BrNO3/c1-8-10(13(16)17)3-2-4-11(8)15-7-9-5-6-12(14)18-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyMGMMTUBWGUABTH-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

methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
3-[(5-ethylfuran-2-yl)methylamino]-N,2-dimethylbenzamide
CID 62345277
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 43737114
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]benzoic acid
CID 17058216
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline
CID 43738181
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
CID 146136649

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid (CID 43737265) is 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid is Cc1c(NCc2ccc(Br)o2)cccc1C(=O)O.
What is the InChIKey of 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid?
The InChIKey is MGMMTUBWGUABTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-8-10(13(16)17)3-2-4-11(8)15-7-9-5-6-12(14)18-9/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid?
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic 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 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 43737265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).