4-[5-(methylaminomethyl)furan-2-yl]benzoic acid

C13H13NO3 — CID 17056061

IUPAC4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
SMILESCNCc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C13H13NO3/c1-14-8-11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyIIBSLDMRMPQGPD-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.36
Rot. Bonds4

About 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid

4-[5-(methylaminomethyl)furan-2-yl]benzoic acid (PubChem CID 17056061) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
PubChem CID17056061
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
SMILESCNCc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C13H13NO3/c1-14-8-11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyIIBSLDMRMPQGPD-UHFFFAOYSA-N
XLogP2.36
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056129
4-[5-[[2-(4-nitrobenzoyl)hydrazinyl]methyl]furan-2-yl]benzoic acid
CID 175002845
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056095
4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
CID 17056104
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
4-[5-[[(1-propyltetrazol-5-yl)amino]methyl]furan-2-yl]benzoic acid
CID 17057729
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
CID 17058313
1-[5-(3,5-dimethylphenyl)furan-2-yl]-N-methylmethanamine
CID 43624832
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid
CID 122040874

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid (CID 17056061) is 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid is CNCc1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
The InChIKey is IIBSLDMRMPQGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-14-8-11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid?
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methylaminomethyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 17056061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).