ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate

C14H16N4O2 — CID 106897550

IUPACethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCc2cccnn2)c1N
InChIInChI=1S/C14H16N4O2/c1-2-20-14(19)11-6-3-7-12(13(11)15)16-9-10-5-4-8-17-18-10/h3-8,16H,2,9,15H2,1H3
InChIKeyFYZHTBGNUBPHRG-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate

ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate (PubChem CID 106897550) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
PubChem CID106897550
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCc2cccnn2)c1N
InChIInChI=1S/C14H16N4O2/c1-2-20-14(19)11-6-3-7-12(13(11)15)16-9-10-5-4-8-17-18-10/h3-8,16H,2,9,15H2,1H3
InChIKeyFYZHTBGNUBPHRG-UHFFFAOYSA-N
XLogP1.85
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
2-methyl-3-N-(pyridazin-3-ylmethyl)benzene-1,3-diamine
CID 106894773
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
2-amino-3-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106894585
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate (CID 106897550) is ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate is CCOC(=O)c1cccc(NCc2cccnn2)c1N.
What is the InChIKey of ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate?
The InChIKey is FYZHTBGNUBPHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-20-14(19)11-6-3-7-12(13(11)15)16-9-10-5-4-8-17-18-10/h3-8,16H,2,9,15H2,1H3.
What are the key properties of ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate?
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate has a molecular weight of 272.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate is sourced from PubChem (CID 106897550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).