3-(3-phenylpropylamino)pyridine-4-carboxylic acid

C15H16N2O2 — CID 71765680

IUPAC3-(3-phenylpropylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCCCc1ccccc1
InChIInChI=1S/C15H16N2O2/c18-15(19)13-8-10-16-11-14(13)17-9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10-11,17H,4,7,9H2,(H,18,19)
InChIKeyLQGWFLJVCWZHTN-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.82
Rot. Bonds6

About 3-(3-phenylpropylamino)pyridine-4-carboxylic acid

3-(3-phenylpropylamino)pyridine-4-carboxylic acid (PubChem CID 71765680) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(3-phenylpropylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-phenylpropylamino)pyridine-4-carboxylic acid
PubChem CID71765680
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-(3-phenylpropylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCCCc1ccccc1
InChIInChI=1S/C15H16N2O2/c18-15(19)13-8-10-16-11-14(13)17-9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10-11,17H,4,7,9H2,(H,18,19)
InChIKeyLQGWFLJVCWZHTN-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-(3-phenylpropylamino)pyridine-4-carboxylic acid (CID 71765680) is 3-(3-phenylpropylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(3-phenylpropylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(3-phenylpropylamino)pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropylamino)pyridine-4-carboxylic acid?
The InChIKey is LQGWFLJVCWZHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-15(19)13-8-10-16-11-14(13)17-9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10-11,17H,4,7,9H2,(H,18,19).
What are the key properties of 3-(3-phenylpropylamino)pyridine-4-carboxylic acid?
3-(3-phenylpropylamino)pyridine-4-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 71765680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).