4-(3-Isopropylamino-2-hydroxypropoxy)-3-(propoxymethyl)acetophenone
Basic information
- CAS
104449-98-1- Standard SMILES
CCCOCc1cc(C(C)=O)ccc1OCC(O)CNC(C)C- InChIKey
XFLILAJQDVNDTB-UHFFFAOYSA-N- Molecular formula
- C18H29NO4
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.20965841
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(3-Isopropylamino-2-hydroxypropoxy)-3-(propoxymethyl)acetophenone
- IUPAC
- 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
- English name
- FA 33
- Molecular formula
- C18H29NO4
- Molecular weight
- 323.43
Names & synonyms
104449-98-14-IhppaFA334-(3-Isopropylamino-2-hydroxypropoxy)-3-(propoxymethyl)acetophenoneRefChem:971571-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-(propoxymethyl)phenyl]ethanoneFA 33DTXSID209089781-(4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)-3-(propoxymethyl)phenyl)ethanone1-[4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-3-(propoxymethyl)phenyl]ethan-1-oneEthanone, 1-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-3-(propoxymethyl)phenyl)-Ethanone, 1-[4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-3-(propoxymethyl)phenyl]-
Database identifiers
- CAS
104449-98-1- PubChem CID
- 128577
- DTXSID
DTXSID20908978- Nikkaji
- J608.573C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Boiling point
- 469.4 · 469.4±45.0 °C(Predicted)
- Density
- 1.054 · 1.054±0.06 g/cm3(Predicted)
- pka
- 13.82 · 13.82±0.20(Predicted)
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Compound notes
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