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

C14H15N3O2 — CID 115544524

IUPACmethyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2ccccn2)c1N
InChIInChI=1S/C14H15N3O2/c1-19-14(18)11-6-4-7-12(13(11)15)17-9-10-5-2-3-8-16-10/h2-8,17H,9,15H2,1H3
InChIKeyXJRPHXGESIQEQI-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.06
Rot. Bonds4

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

methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate (PubChem CID 115544524) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
PubChem CID115544524
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2ccccn2)c1N
InChIInChI=1S/C14H15N3O2/c1-19-14(18)11-6-4-7-12(13(11)15)17-9-10-5-2-3-8-16-10/h2-8,17H,9,15H2,1H3
InChIKeyXJRPHXGESIQEQI-UHFFFAOYSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-(pyridin-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 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
N,N-dimethyl-2-(pyridin-2-ylmethylamino)benzamide
CID 43738317
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 113332898
methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452
methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
CID 55109818
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate (CID 115544524) is methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate is COC(=O)c1cccc(NCc2ccccn2)c1N.
What is the InChIKey of methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate?
The InChIKey is XJRPHXGESIQEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-14(18)11-6-4-7-12(13(11)15)17-9-10-5-2-3-8-16-10/h2-8,17H,9,15H2,1H3.
What are the key properties of methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate?
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate is sourced from PubChem (CID 115544524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).