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

C14H14N2O2 — CID 6471268

IUPAC3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccncc1
InChIInChI=1S/C14H14N2O2/c1-10-8-12(14(17)18)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyKOWIGDXCNHPVSN-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.70
Rot. Bonds4

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

3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid (PubChem CID 6471268) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid
PubChem CID6471268
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccncc1
InChIInChI=1S/C14H14N2O2/c1-10-8-12(14(17)18)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyKOWIGDXCNHPVSN-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid (CID 6471268) is 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NCc1ccncc1.
What is the InChIKey of 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid?
The InChIKey is KOWIGDXCNHPVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-8-12(14(17)18)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-8,16H,9H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-(pyridin-4-ylmethylamino)benzoic acid?
3-methyl-4-(pyridin-4-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-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 6471268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).