Basic information
- CAS
52520-15-7- Standard SMILES
CC[C@@H](NC(C)C)[C@@H](O)c1ccc(O)c(O)c1- InChIKey
HUYWAWARQUIQLE-MFKMUULPSA-N- Molecular formula
- C13H21NO3
- Average molar mass
- 239.31 g/mol
- Monoisotopic mass
- 239.15214353
Overview
See also: Isoetharine (broader).
Names & identifiers
- Preferred name
- Isoetharine, (1S,2R)-
- IUPAC
- 4-[(1S,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
Names & synonyms
Isoetharine, (1S,2R)-4S5V4TPN491,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)butyl)-, (S-(R*,S*))-52520-15-7RefChem:201282Isoetharine [MI]Isoetarine [INN]Isoetharine [USAN]Isoetarine [MART.]Isoetharine [VANDF]Isoetarine [WHO-DD]UNII-4S5V4TPN49
Show more names
Isoetharine [USP]79490-84-9(+-)-Isoetharine3,4-Dihydroxy-alpha-(1-(isopropylamino)propyl)benzyl alcohol3,4-Dihydroxy-alpha-[1-(isopropylamino)propyl]benzyl alcoholEINECS 208-472-1Isoetarine [INN:WHO-DD]UNII-YV0SN3276Q
Database identifiers
- CAS
52520-15-7、79490-84-9- PubChem CID
- 71466
- UNII
- 4S5V4TPN49、YV0SN3276Q
- Nikkaji
- J338.746A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 223
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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