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

C16H18N2O2 — CID 71765996

IUPAC3-(4-phenylbutylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCCCCc1ccccc1
InChIInChI=1S/C16H18N2O2/c19-16(20)14-9-11-17-12-15(14)18-10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9,11-12,18H,4-5,8,10H2,(H,19,20)
InChIKeyMJDVTQJBSGZOIV-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.21
Rot. Bonds7

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

3-(4-phenylbutylamino)pyridine-4-carboxylic acid (PubChem CID 71765996) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(4-phenylbutylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-phenylbutylamino)pyridine-4-carboxylic acid
PubChem CID71765996
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-(4-phenylbutylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCCCCc1ccccc1
InChIInChI=1S/C16H18N2O2/c19-16(20)14-9-11-17-12-15(14)18-10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9,11-12,18H,4-5,8,10H2,(H,19,20)
InChIKeyMJDVTQJBSGZOIV-UHFFFAOYSA-N
XLogP3.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.21
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-(4-phenylbutylamino)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-phenylbutylamino)pyridine-4-carboxylic acid (CID 71765996) is 3-(4-phenylbutylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-phenylbutylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-phenylbutylamino)pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCCCCc1ccccc1.
What is the InChIKey of 3-(4-phenylbutylamino)pyridine-4-carboxylic acid?
The InChIKey is MJDVTQJBSGZOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(20)14-9-11-17-12-15(14)18-10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9,11-12,18H,4-5,8,10H2,(H,19,20).
What are the key properties of 3-(4-phenylbutylamino)pyridine-4-carboxylic acid?
3-(4-phenylbutylamino)pyridine-4-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbutylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 71765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).