4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate

C14H14N2O2 — CID 40730481

IUPAC4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2ccncc2)cc1
InChIInChI=1S/C14H14N2O2/c17-14(18)13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h1-8,16H,9-10H2,(H,17,18)
InChIKeyPCELUTCIHXOIAQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.29
Rot. Bonds5

About 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate

4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate (PubChem CID 40730481) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate.

Molecular Properties

Compound Name4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate
PubChem CID40730481
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2ccncc2)cc1
InChIInChI=1S/C14H14N2O2/c17-14(18)13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h1-8,16H,9-10H2,(H,17,18)
InChIKeyPCELUTCIHXOIAQ-UHFFFAOYSA-N
XLogP-0.29
TPSA69.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;pyridine-4-carboxylate;dihydrate
CID 172830071
4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate
CID 42576885
4-[(pyridin-4-ylmethylazaniumyl)methyl]cyclohexane-1-carboxylate
CID 5210551
4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
CID 7311658
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137650
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
pyridin-3-ylmethyl(pyridin-4-ylmethyl)azanium
CID 6946563
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
sodium 4-(bromomethyl)benzoate
CID 23662147
barium(2+);bis(4-ethylbenzoate)
CID 101299929

Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate?
The IUPAC name of 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate (CID 40730481) is 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate.
What is the SMILES notation for 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate?
The canonical SMILES for 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate is O=C([O-])c1ccc(C[NH2+]Cc2ccncc2)cc1.
What is the InChIKey of 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate?
The InChIKey is PCELUTCIHXOIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h1-8,16H,9-10H2,(H,17,18).
What are the key properties of 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate?
4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate has a molecular weight of 242.28 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-4-ylmethylazaniumyl)methyl]benzoate is sourced from PubChem (CID 40730481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).