3-(pyridin-3-ylmethylamino)benzoic acid

C13H12N2O2 — CID 935607

IUPAC3-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCc2cccnc2)c1
InChIInChI=1S/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKeyFDOXNJWMRVHSSC-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.39
Rot. Bonds4

About 3-(pyridin-3-ylmethylamino)benzoic acid

3-(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 935607) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-(pyridin-3-ylmethylamino)benzoic acid
PubChem CID935607
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCc2cccnc2)c1
InChIInChI=1S/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKeyFDOXNJWMRVHSSC-UHFFFAOYSA-N
XLogP2.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 3-(pyridin-3-ylmethylamino)benzoic acid (CID 935607) is 3-(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3-(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1cccc(NCc2cccnc2)c1.
What is the InChIKey of 3-(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is FDOXNJWMRVHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17).
What are the key properties of 3-(pyridin-3-ylmethylamino)benzoic acid?
3-(pyridin-3-ylmethylamino)benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 935607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).