4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid

C15H16N2O2 — CID 62215588

IUPAC4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCc2cccnc2)cc1
InChIInChI=1S/C15H16N2O2/c18-15(19)14-5-3-13(4-6-14)11-17-9-7-12-2-1-8-16-10-12/h1-6,8,10,17H,7,9,11H2,(H,18,19)
InChIKeyBOUAFEMRASORFR-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.11
Rot. Bonds6

About 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid

4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid (PubChem CID 62215588) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
PubChem CID62215588
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCc2cccnc2)cc1
InChIInChI=1S/C15H16N2O2/c18-15(19)14-5-3-13(4-6-14)11-17-9-7-12-2-1-8-16-10-12/h1-6,8,10,17H,7,9,11H2,(H,18,19)
InChIKeyBOUAFEMRASORFR-UHFFFAOYSA-N
XLogP2.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
4-[(2-pyridin-3-ylethylamino)methyl]aniline
CID 115212558
4-[2-(pyridin-3-ylmethylamino)ethyl]aniline
CID 82257248
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid
CID 115220433
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
[5-[(2-pyridin-3-ylethylamino)methyl]furan-2-yl]methanol
CID 64592557
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
CID 63262552
2-amino-3-(2-pyridin-3-ylethylamino)propanoic acid
CID 64584041
4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 10222039
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid (CID 62215588) is 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCc2cccnc2)cc1.
What is the InChIKey of 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid?
The InChIKey is BOUAFEMRASORFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-15(19)14-5-3-13(4-6-14)11-17-9-7-12-2-1-8-16-10-12/h1-6,8,10,17H,7,9,11H2,(H,18,19).
What are the key properties of 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid?
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid has a molecular weight of 256.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 62215588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).