4-[6-(diethylamino)-3-pyridinyl]benzoic acid

C16H18N2O2 — CID 82123769

IUPAC4-[6-(diethylamino)-3-pyridinyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C16H18N2O2/c1-3-18(4-2)15-10-9-14(11-17-15)12-5-7-13(8-6-12)16(19)20/h5-11H,3-4H2,1-2H3,(H,19,20)
InChIKeyLCZXYADNFQRVIQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.29
Rot. Bonds5

About 4-[6-(diethylamino)-3-pyridinyl]benzoic acid

4-[6-(diethylamino)-3-pyridinyl]benzoic acid (PubChem CID 82123769) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[6-(diethylamino)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-(diethylamino)-3-pyridinyl]benzoic acid
PubChem CID82123769
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[6-(diethylamino)-3-pyridinyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C16H18N2O2/c1-3-18(4-2)15-10-9-14(11-17-15)12-5-7-13(8-6-12)16(19)20/h5-11H,3-4H2,1-2H3,(H,19,20)
InChIKeyLCZXYADNFQRVIQ-UHFFFAOYSA-N
XLogP3.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(diethylamino)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-(diethylamino)-3-pyridinyl]benzoic acid (CID 82123769) is 4-[6-(diethylamino)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-(diethylamino)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-(diethylamino)-3-pyridinyl]benzoic acid is CCN(CC)c1ccc(-c2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[6-(diethylamino)-3-pyridinyl]benzoic acid?
The InChIKey is LCZXYADNFQRVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-18(4-2)15-10-9-14(11-17-15)12-5-7-13(8-6-12)16(19)20/h5-11H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 4-[6-(diethylamino)-3-pyridinyl]benzoic acid?
4-[6-(diethylamino)-3-pyridinyl]benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(diethylamino)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 82123769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).