2-(pyridin-4-ylmethylamino)benzoate

C13H11N2O2- — CID 3280709

IUPAC2-(pyridin-4-ylmethylamino)benzoate
SMILESO=C([O-])c1ccccc1NCc1ccncc1
InChIInChI=1S/C13H12N2O2/c16-13(17)11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17)/p-1
InChIKeyUPPNJZSFIIFBPQ-UHFFFAOYSA-M
MW227.24 g/mol
LogP1.06
Rot. Bonds4

About 2-(pyridin-4-ylmethylamino)benzoate

2-(pyridin-4-ylmethylamino)benzoate (PubChem CID 3280709) has the molecular formula C13H11N2O2- and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylamino)benzoate.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylamino)benzoate
PubChem CID3280709
Molecular FormulaC13H11N2O2-
Molecular Weight227.24 g/mol
Exact Mass227.08
IUPAC Name2-(pyridin-4-ylmethylamino)benzoate
SMILESO=C([O-])c1ccccc1NCc1ccncc1
InChIInChI=1S/C13H12N2O2/c16-13(17)11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17)/p-1
InChIKeyUPPNJZSFIIFBPQ-UHFFFAOYSA-M
XLogP1.06
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methylamino]benzoate
CID 3280708
2-amino-3-(pyridin-4-ylmethylamino)benzamide
CID 115544647
N-[2-(aminomethyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 174430362
(4-iodophenyl) 2-(pyridin-4-ylmethylamino)benzoate
CID 146036323
N-(3-phenylpropyl)-2-(pyridin-4-ylmethylamino)benzamide
CID 15462164
1H-indol-3-yl-[2-(pyridin-4-ylmethylamino)phenyl]methanone
CID 44577794
N-pent-2-en-3-yloxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91322862
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 14125891
N-hexoxy-2-(pyridin-4-ylmethylamino)benzamide
CID 91261880
2-(pyridin-4-ylmethylamino)-N-(1,3-thiazol-4-ylmethoxy)benzamide
CID 11739316

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylamino)benzoate?
The IUPAC name of 2-(pyridin-4-ylmethylamino)benzoate (CID 3280709) is 2-(pyridin-4-ylmethylamino)benzoate.
What is the SMILES notation for 2-(pyridin-4-ylmethylamino)benzoate?
The canonical SMILES for 2-(pyridin-4-ylmethylamino)benzoate is O=C([O-])c1ccccc1NCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylamino)benzoate?
The InChIKey is UPPNJZSFIIFBPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17)/p-1.
What are the key properties of 2-(pyridin-4-ylmethylamino)benzoate?
2-(pyridin-4-ylmethylamino)benzoate has a molecular weight of 227.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylamino)benzoate is sourced from PubChem (CID 3280709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).