3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid

C13H12BrNO3 — CID 103235131

IUPAC3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccco2)c(Br)c1
InChIInChI=1S/C13H12BrNO3/c14-12-6-9(13(16)17)3-4-10(12)7-15-8-11-2-1-5-18-11/h1-6,15H,7-8H2,(H,16,17)
InChIKeyDXQAWJFATWAPDN-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.03
Rot. Bonds5

About 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid

3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid (PubChem CID 103235131) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
PubChem CID103235131
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccco2)c(Br)c1
InChIInChI=1S/C13H12BrNO3/c14-12-6-9(13(16)17)3-4-10(12)7-15-8-11-2-1-5-18-11/h1-6,15H,7-8H2,(H,16,17)
InChIKeyDXQAWJFATWAPDN-UHFFFAOYSA-N
XLogP3.03
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 107813898
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
CID 103235545
4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 107812592
3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
CID 103247826
4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17212980

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid (CID 103235131) is 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCc2ccco2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid?
The InChIKey is DXQAWJFATWAPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-12-6-9(13(16)17)3-4-10(12)7-15-8-11-2-1-5-18-11/h1-6,15H,7-8H2,(H,16,17).
What are the key properties of 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid?
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid has a molecular weight of 310.15 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 103235131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).