2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine

C21H22N2O2 — CID 139064595

IUPAC2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1ccccn1
InChIInChI=1S/C15H15NO2.C6H7N/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-6-4-2-3-5-7-6/h3-9,16H,1-2H3,(H,17,18);2-5H,1H3
InChIKeyIPKJVBCLBVRQOG-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.14
Rot. Bonds3

About 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine

2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine (PubChem CID 139064595) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine
PubChem CID139064595
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1ccccn1
InChIInChI=1S/C15H15NO2.C6H7N/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-6-4-2-3-5-7-6/h3-9,16H,1-2H3,(H,17,18);2-5H,1H3
InChIKeyIPKJVBCLBVRQOG-UHFFFAOYSA-N
XLogP5.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-3-pyridinecarboxylic acid
CID 3922
8-Quinolinecarboxylic acid
CID 66582
Nixylic acid
CID 71827
5-Nitro-2-[(3-pyridinylmethyl)amino]benzoic acid
CID 564342
2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 6492091
6-Phenylnicotinic acid
CID 120118
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
2-[4-({[3-(3-Benzoylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648474
2-[(Cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 44631844
3-(4-Phenylbutanoylamino)pyridine-4-carboxylic acid
CID 64394751
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607
US9682968, Example-25a (+)
CID 90466447

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine?
The IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine (CID 139064595) is 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine.
What is the SMILES notation for 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine?
The canonical SMILES for 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine is Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1ccccn1.
What is the InChIKey of 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine?
The InChIKey is IPKJVBCLBVRQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C6H7N/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-6-4-2-3-5-7-6/h3-9,16H,1-2H3,(H,17,18);2-5H,1H3.
What are the key properties of 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine?
2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine has a molecular weight of 334.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)benzoic acid;2-methylpyridine is sourced from PubChem (CID 139064595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).