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Etilefrin , CAS No.709-55-7
Cas Number: 709-55-7
Molecular Weight: 181.23
PubChem CID:
3306
Basic Description
Synonyms
.alpha.-[(Ethylamino)methyl]-3-hydroxybenzenemethanol hydrochloride | Corcanfol (TN) | D07931 | DO56000100 | Etilefrina [DCIT] | Benzenemethanol, .alpha-[(ethylamino)methyl]-3-hydroxy-, hydrochloride | Prestwick3_001017 | (+-)-Etilefrin | Cardanat | BRD-A
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
1-hydroxy-4-unsubstituted benzenoids
Intermediate Tree Nodes
Not available
Direct Parent
1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-[2-(ethylamino)-1-hydroxyethyl]phenol
INCHI
InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
InChIKey
SQVIAVUSQAWMKL-UHFFFAOYSA-N
Smiles
CCNCC(C1=CC(=CC=C1)O)O
Isomeric SMILES
CCNCC(C1=CC(=CC=C1)O)O
Molecular Weight
181.23
Reaxy-Rn
1104541
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1104541&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
181.230 g/mol
XLogP3
0.100
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
181.11 Da
Monoisotopic Mass
181.11 Da
Topological Polar Surface Area
52.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
141.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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