Basic information
- CAS
53251-83-5- Standard SMILES
Cc1ccc(C(C)C)c(OCC(O)CNC(C)C)c1C(=O)OC(C)C- InChIKey
RUOFYGLAOTYOFP-UHFFFAOYSA-N- Molecular formula
- C20H33NO4
- Average molar mass
- 351.5 g/mol
- Monoisotopic mass
- 351.24095853
Names & identifiers
- Preferred name
- p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(isopropylamino)propoxy)-, isopropyl ester
- IUPAC
- propan-2-yl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
Names & synonyms
BRN 2757663Isopropyl 3-(2-hydroxy-3-(isopropylamino)propoxy)-p-cymene-2-carboxylate53251-83-5p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(isopropylamino)propoxy)-, isopropyl esterRefChem:367652DTXSID10967812Propan-2-yl 2-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-6-methyl-3-(propan-2-yl)benzoate
Database identifiers
- CAS
53251-83-5- PubChem CID
- 40696
- DTXSID
DTXSID10967812- Nikkaji
- J85.310K
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 397
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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