ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate

C16H19N3O2 — CID 115935005

IUPACethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1ncccc1C
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)12-7-4-8-13(17)15(12)19-10-14-11(2)6-5-9-18-14/h4-9,19H,3,10,17H2,1-2H3
InChIKeyLTTWNXXEXGSXLI-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.76
Rot. Bonds5

About ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate

ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate (PubChem CID 115935005) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
PubChem CID115935005
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1ncccc1C
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)12-7-4-8-13(17)15(12)19-10-14-11(2)6-5-9-18-14/h4-9,19H,3,10,17H2,1-2H3
InChIKeyLTTWNXXEXGSXLI-UHFFFAOYSA-N
XLogP2.76
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.76
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-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-aminopyridine-2-carboxylate
CID 565054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate (CID 115935005) is ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCc1ncccc1C.
What is the InChIKey of ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate?
The InChIKey is LTTWNXXEXGSXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-21-16(20)12-7-4-8-13(17)15(12)19-10-14-11(2)6-5-9-18-14/h4-9,19H,3,10,17H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate?
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate has a molecular weight of 285.35 g/mol, XLogP of 2.76, 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-[(3-methyl-2-pyridinyl)methylamino]benzoate is sourced from PubChem (CID 115935005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).