4-(2-((1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)phenol
Basic information
- CAS
4635-27-2- Standard SMILES
CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1- InChIKey
IOVGROKTTNBUGK-UHFFFAOYSA-N- Molecular formula
- C17H21NO3
- Average molar mass
- 287.35 g/mol
- Monoisotopic mass
- 287.15214353
Overview
4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol is a secondary amino compound that is 4-(2-amino-1-hydroxypropyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 2-(4-hydroxyphenyl)ethyl group. It is a member of benzyl alcohols, a polyphenol, a secondary alcohol and a secondary amino compound.
Names & identifiers
- Preferred name
- 4-(2-((1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)phenol
- IUPAC
- 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
- English name
- Ritodrine hydrochloride
- Molecular formula
- C17H21NO3
- Molecular weight
- 287.35
Names & synonyms
CHEBI:917754-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol4-(2-((1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)phenolRefChem:10697674635-27-24-(1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl)phenolRitodrinSpectrum_001418Spectrum2_001423Spectrum3_001458Spectrum4_000438Spectrum5_001225
Show more names
RITODRINE HCLBenzenemethanol, 4-hydroxy-α-[1-[[2-(4-hydroxyphenyl)ethyl]amino]ethyl]-
BSPBio_002955KBioGR_000796KBioSS_001898CHEMBL83063SPBio_001526SCHEMBL4430018SCHEMBL29395182KBio2_001898
Database identifiers
- CAS
4635-27-2- PubChem CID
- 31729
- DTXSID
DTXSID10860298- ChEMBL
CHEMBL83063- ChEBI
CHEBI:91775
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Boiling point
- 512.3 · 512.3±45.0 °C(Predicted)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- pka
- 9.97 · 9.97±0.26(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol is a secondary amino compound that is 4-(2-amino-1-hydroxypropyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 2-(4-hydroxyphenyl)ethyl group. It is a member of benzyl alcohols, a polyphenol, a secondary alcohol and a secondary amino compound.
Related reactions
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Compound notes
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