ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate

C15H17N3O2 — CID 115934090

IUPACethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1ccncc1
InChIInChI=1S/C15H17N3O2/c1-2-20-15(19)12-4-3-5-13(16)14(12)18-10-11-6-8-17-9-7-11/h3-9,18H,2,10,16H2,1H3
InChIKeyFLXUVTAYWRSNAT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.45
Rot. Bonds5

About ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate

ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate (PubChem CID 115934090) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
PubChem CID115934090
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1ccncc1
InChIInChI=1S/C15H17N3O2/c1-2-20-15(19)12-4-3-5-13(16)14(12)18-10-11-6-8-17-9-7-11/h3-9,18H,2,10,16H2,1H3
InChIKeyFLXUVTAYWRSNAT-UHFFFAOYSA-N
XLogP2.45
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.45
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 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
CID 115935005
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 164861660
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate?
The IUPAC name of ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate (CID 115934090) is ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate is CCOC(=O)c1cccc(N)c1NCc1ccncc1.
What is the InChIKey of ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate?
The InChIKey is FLXUVTAYWRSNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-20-15(19)12-4-3-5-13(16)14(12)18-10-11-6-8-17-9-7-11/h3-9,18H,2,10,16H2,1H3.
What are the key properties of ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate?
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate is sourced from PubChem (CID 115934090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).