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

C14H14BrNO3 — CID 102767025

IUPAC3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccco1)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H14BrNO3/c1-16(9-12-3-2-6-19-12)8-11-5-4-10(14(17)18)7-13(11)15/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeySAQYSRZQLXFKSG-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.37
Rot. Bonds5

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

3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid (PubChem CID 102767025) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
PubChem CID102767025
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccco1)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H14BrNO3/c1-16(9-12-3-2-6-19-12)8-11-5-4-10(14(17)18)7-13(11)15/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeySAQYSRZQLXFKSG-UHFFFAOYSA-N
XLogP3.37
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 114014604
5-[[(2-bromophenyl)methyl-methylamino]methyl]furan-3-carboxylic acid
CID 55053760
3-bromo-4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]benzoic acid
CID 154735740
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine;hydrochloride
CID 3028206
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid (CID 102767025) is 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccco1)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
The InChIKey is SAQYSRZQLXFKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-16(9-12-3-2-6-19-12)8-11-5-4-10(14(17)18)7-13(11)15/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid?
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid has a molecular weight of 324.17 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102767025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).