2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride

C13H14Cl2N2O2 — CID 17059960

IUPAC2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccccc1NCc1cccnc1
InChIInChI=1S/C13H12N2O2.2ClH/c16-13(17)11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10;;/h1-8,15H,9H2,(H,16,17);2*1H
InChIKeyBDTQTYKAHDKVKX-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.24
Rot. Bonds4

About 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride

2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride (PubChem CID 17059960) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
PubChem CID17059960
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccccc1NCc1cccnc1
InChIInChI=1S/C13H12N2O2.2ClH/c16-13(17)11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10;;/h1-8,15H,9H2,(H,16,17);2*1H
InChIKeyBDTQTYKAHDKVKX-UHFFFAOYSA-N
XLogP3.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(pyrimidin-5-ylmethylamino)benzoic acid
CID 62758765
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid
CID 808781
[2-(pyridin-3-ylmethylamino)phenyl]methanol
CID 43743160
5-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-ylmethylamino)benzoic acid
CID 7431160
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
4-(pyridin-3-ylmethylamino)quinazoline-5-carboxylic acid;hydrochloride
CID 20982511
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
2-(pyridin-3-ylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 19154891
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
2-(chloromethyl)-N-(pyridin-3-ylmethyl)aniline
CID 65024391

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride?
The IUPAC name of 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride (CID 17059960) is 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride.
What is the SMILES notation for 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride?
The canonical SMILES for 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccccc1NCc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride?
The InChIKey is BDTQTYKAHDKVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.2ClH/c16-13(17)11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10;;/h1-8,15H,9H2,(H,16,17);2*1H.
What are the key properties of 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride?
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride has a molecular weight of 301.17 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride is sourced from PubChem (CID 17059960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).