3-[p-(3-Acetoxy-1-hydroxy-2-methylpropyl)benzyl]pyridine

HCID 20148636

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)OCC(C)C(O)c1ccc(Cc2cccnc2)cc1
InChIKey: TWSXCOCRARGHAH-UHFFFAOYSA-N
Molecular formula: C18H21NO3
Average molar mass: 299.4 g/mol

Names & identifiers

Preferred name: 3-[p-(3-Acetoxy-1-hydroxy-2-methylpropyl)benzyl]pyridine
IUPAC: [3-hydroxy-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propyl] acetate

Names & synonyms

SCHEMBL10664904TWSXCOCRARGHAH-UHFFFAOYSA-N3-[p-(3-acetoxy-1-hydroxy-2-methylpropyl)benzyl]pyridine

Database identifiers

PubChem CID: 20148636

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 59.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 339

Related reactions

6 records

New reaction record

HRID 569167 reaction equation

HRID 569167As productuspto-grants-1988_03

HRID 569177 reaction equation

HRID 569177As reactantuspto-grants-1988_03

HRID 682080 reaction equation

HRID 682080As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 986448 reaction equation

HRID 986448As productuspto-grants-1987_12

HRID 986461 reaction equation

HRID 986461As reactantuspto-grants-1987_12

HRID 1561825 reaction equation

HRID 1561825As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

Loading…