methyl 3-amino-2-(furan-2-ylmethylamino)benzoate

C13H14N2O3 — CID 112577605

IUPACmethyl 3-amino-2-(furan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCc1ccco1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10-5-2-6-11(14)12(10)15-8-9-4-3-7-18-9/h2-7,15H,8,14H2,1H3
InChIKeySVVRNKVZPGJNLA-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.26
Rot. Bonds4

About methyl 3-amino-2-(furan-2-ylmethylamino)benzoate

methyl 3-amino-2-(furan-2-ylmethylamino)benzoate (PubChem CID 112577605) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 3-amino-2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(furan-2-ylmethylamino)benzoate
PubChem CID112577605
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 3-amino-2-(furan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCc1ccco1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10-5-2-6-11(14)12(10)15-8-9-4-3-7-18-9/h2-7,15H,8,14H2,1H3
InChIKeySVVRNKVZPGJNLA-UHFFFAOYSA-N
XLogP2.26
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-(furan-2-ylmethylamino)benzoate 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

methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
3-amino-2-[2-(furan-2-yl)ethylamino]benzamide
CID 112578443
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate
CID 115991543
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
CID 112578801

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(furan-2-ylmethylamino)benzoate (CID 112577605) is methyl 3-amino-2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(furan-2-ylmethylamino)benzoate is COC(=O)c1cccc(N)c1NCc1ccco1.
What is the InChIKey of methyl 3-amino-2-(furan-2-ylmethylamino)benzoate?
The InChIKey is SVVRNKVZPGJNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-13(16)10-5-2-6-11(14)12(10)15-8-9-4-3-7-18-9/h2-7,15H,8,14H2,1H3.
What are the key properties of methyl 3-amino-2-(furan-2-ylmethylamino)benzoate?
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate has a molecular weight of 246.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 112577605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).