3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid

C14H14N2O2 — CID 6472477

IUPAC3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccccn1
InChIInChI=1S/C14H14N2O2/c1-10-8-11(14(17)18)5-6-13(10)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyWJQSUUZGSQJEQV-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.70
Rot. Bonds4

About 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid

3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid (PubChem CID 6472477) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
PubChem CID6472477
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccccn1
InChIInChI=1S/C14H14N2O2/c1-10-8-11(14(17)18)5-6-13(10)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyWJQSUUZGSQJEQV-UHFFFAOYSA-N
XLogP2.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(pyridin-2-ylmethylamino)benzoate
CID 7420321
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
2-methyl-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 113378528
3-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 60930495
4-ethoxy-2-methyl-N-(pyridin-2-ylmethyl)aniline
CID 54865375
3-amino-N-methyl-4-(pyridin-2-ylmethylamino)benzamide
CID 82989252
3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide
CID 54934528
5-methylbenzene-1,3-dicarboxylic acid;N-(pyridin-2-ylmethyl)-1H-pyrazol-5-amine
CID 174601978
4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 63120657
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid (CID 6472477) is 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NCc1ccccn1.
What is the InChIKey of 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid?
The InChIKey is WJQSUUZGSQJEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-8-11(14(17)18)5-6-13(10)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid?
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 6472477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).