3-amino-2-(pyridin-2-ylmethylamino)benzoic acid

C13H13N3O2 — CID 112577849

IUPAC3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NCc1ccccn1
InChIInChI=1S/C13H13N3O2/c14-11-6-3-5-10(13(17)18)12(11)16-8-9-4-1-2-7-15-9/h1-7,16H,8,14H2,(H,17,18)
InChIKeyJPBGMXKWRQMBSD-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.97
Rot. Bonds4

About 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid

3-amino-2-(pyridin-2-ylmethylamino)benzoic acid (PubChem CID 112577849) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
PubChem CID112577849
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
SMILESNc1cccc(C(=O)O)c1NCc1ccccn1
InChIInChI=1S/C13H13N3O2/c14-11-6-3-5-10(13(17)18)12(11)16-8-9-4-1-2-7-15-9/h1-7,16H,8,14H2,(H,17,18)
InChIKeyJPBGMXKWRQMBSD-UHFFFAOYSA-N
XLogP1.97
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
3-amino-2-(2-pyridin-2-ylethylamino)benzamide
CID 112577927
3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 112578662
3-amino-2-(2-aminoethylamino)benzoic acid
CID 2771662
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
3-amino-2-(3-phenylpropylamino)benzoic acid
CID 115934219
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
2-amino-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 16787973
2-amino-5-(2-pyridin-2-ylethylamino)benzoic acid
CID 60989382
3-bromo-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 63112491

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid (CID 112577849) is 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid is Nc1cccc(C(=O)O)c1NCc1ccccn1.
What is the InChIKey of 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid?
The InChIKey is JPBGMXKWRQMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-11-6-3-5-10(13(17)18)12(11)16-8-9-4-1-2-7-15-9/h1-7,16H,8,14H2,(H,17,18).
What are the key properties of 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid?
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(pyridin-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 112577849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).