Basic information
- CAS
53251-80-2- Standard SMILES
C#CCNCC(O)COc1c(C(C)C)ccc(C)c1C(=O)OCC- InChIKey
HFPQJHKCHYRJOJ-UHFFFAOYSA-N- Molecular formula
- C19H27NO4
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.19400834
Names & identifiers
- Preferred name
- p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(2-propynylamino)propoxy)-, ethyl ester
- IUPAC
- ethyl 2-[2-hydroxy-3-(prop-2-ynylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
- English name
- 3-[2-Hydroxy-3-(2-propynylamino)propoxy]-p-cymene-2-carboxylic acid ethyl ester
- Molecular formula
- C19H27NO4
- Molecular weight
- 333.42
Names & synonyms
BRN 275952853251-80-2Ethyl 3-(2-hydroxy-3-(2-propynylamino)propoxy)-p-cymene-2-carboxylatep-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(2-propynylamino)propoxy)-, ethyl esterRefChem:367643DTXSID90967810Ethyl 2-{2-hydroxy-3-[(prop-2-yn-1-yl)amino]propoxy}-6-methyl-3-(propan-2-yl)benzoate3-[2-Hydroxy-3-(2-propynylamino)propoxy]-p-cymene-2-carboxylic acid ethyl esterBenzoic acid, 2-[2-hydroxy-3-(2-propyn-1-ylamino)propoxy]-6-methyl-3-(1-methylethyl)-, ethyl ester
Database identifiers
- CAS
53251-80-2- PubChem CID
- 40693
- DTXSID
DTXSID90967810- Nikkaji
- J85.316J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Boiling point
- 475.7 · 475.7±45.0 °C(Predicted)
- Density
- 1.085 · 1.085±0.06 g/cm3(Predicted)
- pka
- 13.74 · 13.74±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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