4-[(pyridin-2-ylmethylamino)methyl]benzoic acid

C14H14N2O2 — CID 6457284

IUPAC4-[(pyridin-2-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13/h1-8,15H,9-10H2,(H,17,18)
InChIKeyDWADGKIOACDCEK-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.07
Rot. Bonds5

About 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid

4-[(pyridin-2-ylmethylamino)methyl]benzoic acid (PubChem CID 6457284) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(pyridin-2-ylmethylamino)methyl]benzoic acid
PubChem CID6457284
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-[(pyridin-2-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13/h1-8,15H,9-10H2,(H,17,18)
InChIKeyDWADGKIOACDCEK-UHFFFAOYSA-N
XLogP2.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Fusaric Acid
CID 3442
2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 6492091
6-Phenylnicotinic acid
CID 120118
4-Pyridin-3-yl-benzoic acid
CID 1515244
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
3-(Benzylamino)pyridine-4-carboxylic acid
CID 71767874
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404

Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid (CID 6457284) is 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCc2ccccn2)cc1.
What is the InChIKey of 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid?
The InChIKey is DWADGKIOACDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13/h1-8,15H,9-10H2,(H,17,18).
What are the key properties of 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid?
4-[(pyridin-2-ylmethylamino)methyl]benzoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-2-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 6457284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).