3-pyridin-2-ylpropyl benzoate

C15H15NO2 — CID 13206388

IUPAC3-pyridin-2-ylpropyl benzoate
SMILESO=C(OCCCc1ccccn1)c1ccccc1
InChIInChI=1S/C15H15NO2/c17-15(13-7-2-1-3-8-13)18-12-6-10-14-9-4-5-11-16-14/h1-5,7-9,11H,6,10,12H2
InChIKeyOIGCEXDUOZWHBF-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.87
Rot. Bonds5

About 3-pyridin-2-ylpropyl benzoate

3-pyridin-2-ylpropyl benzoate (PubChem CID 13206388) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-pyridin-2-ylpropyl benzoate.

Molecular Properties

Compound Name3-pyridin-2-ylpropyl benzoate
PubChem CID13206388
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name3-pyridin-2-ylpropyl benzoate
SMILESO=C(OCCCc1ccccn1)c1ccccc1
InChIInChI=1S/C15H15NO2/c17-15(13-7-2-1-3-8-13)18-12-6-10-14-9-4-5-11-16-14/h1-5,7-9,11H,6,10,12H2
InChIKeyOIGCEXDUOZWHBF-UHFFFAOYSA-N
XLogP2.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
2-pyridin-2-ylethyl pyrimidine-5-carboxylate
CID 141091460
3-pyridin-2-ylpropyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11161308
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-aminopropyl benzoate;ethane
CID 144783067
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 147912935
12-chlorododecyl benzoate
CID 89400525
methanol;pentyl benzoate
CID 175222419
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
3-pyridin-2-ylpropyl hydrogen sulfate
CID 88630497
(111C)butyl benzoate
CID 11994383
2-pyridin-2-ylethyl 2-aminobenzoate
CID 61323549

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylpropyl benzoate?
The IUPAC name of 3-pyridin-2-ylpropyl benzoate (CID 13206388) is 3-pyridin-2-ylpropyl benzoate.
What is the SMILES notation for 3-pyridin-2-ylpropyl benzoate?
The canonical SMILES for 3-pyridin-2-ylpropyl benzoate is O=C(OCCCc1ccccn1)c1ccccc1.
What is the InChIKey of 3-pyridin-2-ylpropyl benzoate?
The InChIKey is OIGCEXDUOZWHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c17-15(13-7-2-1-3-8-13)18-12-6-10-14-9-4-5-11-16-14/h1-5,7-9,11H,6,10,12H2.
What are the key properties of 3-pyridin-2-ylpropyl benzoate?
3-pyridin-2-ylpropyl benzoate has a molecular weight of 241.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylpropyl benzoate is sourced from PubChem (CID 13206388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).