methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate

C14H15N3O2 — CID 82784968

IUPACmethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2cccnc2)c1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)11-4-5-12(15)13(7-11)17-9-10-3-2-6-16-8-10/h2-8,17H,9,15H2,1H3
InChIKeyLTPVSSYMBAUGDN-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.06
Rot. Bonds4

About methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate

methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate (PubChem CID 82784968) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
PubChem CID82784968
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2cccnc2)c1
InChIInChI=1S/C14H15N3O2/c1-19-14(18)11-4-5-12(15)13(7-11)17-9-10-3-2-6-16-8-10/h2-8,17H,9,15H2,1H3
InChIKeyLTPVSSYMBAUGDN-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'}

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Related Compounds

ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
methyl 4-[[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 22542814
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
CID 22542700
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
CID 174198225
methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 114180877
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate
CID 170938282
methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
CID 109023727

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate (CID 82784968) is methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate is COC(=O)c1ccc(N)c(NCc2cccnc2)c1.
What is the InChIKey of methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate?
The InChIKey is LTPVSSYMBAUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-19-14(18)11-4-5-12(15)13(7-11)17-9-10-3-2-6-16-8-10/h2-8,17H,9,15H2,1H3.
What are the key properties of methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate?
methyl 4-amino-3-(pyridin-3-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 4-amino-3-(pyridin-3-ylmethylamino)benzoate is sourced from PubChem (CID 82784968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).