Basic information
- CAS
157018-27-4- Standard SMILES
CCC[C@H](N[C@@H](CCC)[C@H](O)c1ccccc1)[C@H](O)c1ccccc1- InChIKey
BCXARWAGLICOTL-FNAHDJPLSA-N- Molecular formula
- C22H31NO2
- Average molar mass
- 341.5 g/mol
- Monoisotopic mass
- 341.23547923
Names & identifiers
- Preferred name
- 2-({1-[Hydroxy(phenyl)methyl]butyl}amino)-1-phenyl-1-pentanol
- IUPAC
- (1R,2S)-2-[[(1R,2S)-1-hydroxy-1-phenylpentan-2-yl]amino]-1-phenylpentan-1-ol
- English name
- 2-({1-[hydroxy(phenyl)methyl]butyl}amino)-1-phenyl-1-pentanol
- Molecular formula
- C22H31NO2
- Molecular weight
- 341.49
Names & synonyms
2-({1-[hydroxy(phenyl)methyl]butyl}amino)-1-phenyl-1-pentanolAK-823/41252453MLS001178876CHEMBL1706787HMS2778F23(1R,2S)-2-[[(1R,2S)-1-hydroxy-1-phenylpentan-2-yl]amino]-1-phenylpentan-1-olSMR000476575
Database identifiers
- CAS
157018-27-4- PubChem CID
- 1726485
- ChEMBL
CHEMBL1706787
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 305
Experimental & physicochemical properties
Solubility5.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 497.516 · 497.516±34.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.064 · 1.064±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.594 · 13.594±0.20(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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