3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid

C13H14N2O3 — CID 55081894

IUPAC3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2ccc(C(=O)O)cc2N)o1
InChIInChI=1S/C13H14N2O3/c1-8-2-4-10(18-8)7-15-12-5-3-9(13(16)17)6-11(12)14/h2-6,15H,7,14H2,1H3,(H,16,17)
InChIKeyIOMXJRXHFORQBX-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.48
Rot. Bonds4

About 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid

3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid (PubChem CID 55081894) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
PubChem CID55081894
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid
SMILESCc1ccc(CNc2ccc(C(=O)O)cc2N)o1
InChIInChI=1S/C13H14N2O3/c1-8-2-4-10(18-8)7-15-12-5-3-9(13(16)17)6-11(12)14/h2-6,15H,7,14H2,1H3,(H,16,17)
InChIKeyIOMXJRXHFORQBX-UHFFFAOYSA-N
XLogP2.48
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
CID 62525114
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
4-amino-N,N-dimethyl-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 63358984
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523745
3-fluoro-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 63187949
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
CID 115127622
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
2-amino-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 113332915
3-amino-4-(1H-pyrrol-2-ylmethylamino)benzoic acid
CID 115127619
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900
3-amino-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzamide
CID 81466871

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid (CID 55081894) is 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid is Cc1ccc(CNc2ccc(C(=O)O)cc2N)o1.
What is the InChIKey of 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid?
The InChIKey is IOMXJRXHFORQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-2-4-10(18-8)7-15-12-5-3-9(13(16)17)6-11(12)14/h2-6,15H,7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid?
3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 55081894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).