methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate

C14H15N3O2 — CID 112579053

IUPACmethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)c1cccnc1
InChIInChI=1S/C14H15N3O2/c1-17(10-5-4-8-16-9-10)13-11(14(18)19-2)6-3-7-12(13)15/h3-9H,15H2,1-2H3
InChIKeyRAJNQWXDVOKTEF-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.22
Rot. Bonds3

About methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate

methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate (PubChem CID 112579053) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
PubChem CID112579053
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)c1cccnc1
InChIInChI=1S/C14H15N3O2/c1-17(10-5-4-8-16-9-10)13-11(14(18)19-2)6-3-7-12(13)15/h3-9H,15H2,1-2H3
InChIKeyRAJNQWXDVOKTEF-UHFFFAOYSA-N
XLogP2.22
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 115935077
methyl 2-amino-3-[methyl(pyridin-3-yl)amino]benzoate
CID 113333029
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
CID 115934150
methyl 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 112578605
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
methyl N-methoxycarbonyl-N-pyridin-3-ylcarbamate
CID 138436775

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate (CID 112579053) is methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate is COC(=O)c1cccc(N)c1N(C)c1cccnc1.
What is the InChIKey of methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
The InChIKey is RAJNQWXDVOKTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-17(10-5-4-8-16-9-10)13-11(14(18)19-2)6-3-7-12(13)15/h3-9H,15H2,1-2H3.
What are the key properties of methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate is sourced from PubChem (CID 112579053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).