2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine

C21H22N2O2 — CID 139064598

IUPAC2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1ccncc1
InChIInChI=1S/C15H15NO2.C6H7N/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-6-2-4-7-5-3-6/h3-9,16H,1-2H3,(H,17,18);2-5H,1H3
InChIKeyOZOYCLTUNQNHMR-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.14
Rot. Bonds3

About 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine

2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine (PubChem CID 139064598) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine
PubChem CID139064598
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1ccncc1
InChIInChI=1S/C15H15NO2.C6H7N/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;1-6-2-4-7-5-3-6/h3-9,16H,1-2H3,(H,17,18);2-5H,1H3
InChIKeyOZOYCLTUNQNHMR-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

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
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
2-[(Cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 44631844
3-(4-Phenylbutanoylamino)pyridine-4-carboxylic acid
CID 64394751
QC6352
CID 118598059
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560791
3-Methyl-4-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6471268
4-({[2-(Methoxycarbonyl)phenyl]amino}carbonyl)-1-methylpyridinium
CID 837410
2-[[2-(Trifluoromethyl)-4-pyridinyl]amino]benzoic acid
CID 1484876

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine?
The IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine (CID 139064598) is 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine.
What is the SMILES notation for 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine?
The canonical SMILES for 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine is Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cc1ccncc1.
What is the InChIKey of 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine?
The InChIKey is OZOYCLTUNQNHMR-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;1-6-2-4-7-5-3-6/h3-9,16H,1-2H3,(H,17,18);2-5H,1H3.
What are the key properties of 2-(2,3-dimethylanilino)benzoic acid;4-methylpyridine?
2-(2,3-dimethylanilino)benzoic acid;4-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;4-methylpyridine is sourced from PubChem (CID 139064598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).