ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate

C16H19N3O2 — CID 114701709

IUPACethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCc1ccncc1C
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)14-8-13(17)4-5-15(14)19-10-12-6-7-18-9-11(12)2/h4-9,19H,3,10,17H2,1-2H3
InChIKeySMGFZKKYNDGIPG-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.76
Rot. Bonds5

About ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate

ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate (PubChem CID 114701709) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate
PubChem CID114701709
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCc1ccncc1C
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)14-8-13(17)4-5-15(14)19-10-12-6-7-18-9-11(12)2/h4-9,19H,3,10,17H2,1-2H3
InChIKeySMGFZKKYNDGIPG-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 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 114700911
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate
CID 62532105
ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
CID 61307532
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
CID 113471979
3-ethoxy-1-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,2-diamine
CID 114698392
5-amino-2-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxamide
CID 114090671
5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine
CID 114698467

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate?
The IUPAC name of ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate (CID 114701709) is ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate is CCOC(=O)c1cc(N)ccc1NCc1ccncc1C.
What is the InChIKey of ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate?
The InChIKey is SMGFZKKYNDGIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-21-16(20)14-8-13(17)4-5-15(14)19-10-12-6-7-18-9-11(12)2/h4-9,19H,3,10,17H2,1-2H3.
What are the key properties of ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate?
ethyl 5-amino-2-[(3-methyl-4-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 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate is sourced from PubChem (CID 114701709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).