CHEBI:82647 - 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol

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ChEBI Name 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol
ChEBI ID CHEBI:82647
Definition A secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attacehd to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C18H23NO3
Net Charge 0
Average Mass 301.38010
Monoisotopic Mass 301.168
InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
InChIKey YJQZYXCXBBCEAQ-UHFFFAOYSA-N
SMILES CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647) is a benzyl alcohols (CHEBI:22743)
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647) is a polyphenol (CHEBI:26195)
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647) is a secondary alcohol (CHEBI:35681)
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647) is a secondary amino compound (CHEBI:50995)
Incoming 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol (CHEBI:82653) is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647)
4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol (CHEBI:82652) is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647)
ent-butopamine (CHEBI:82649) is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647)
butopamine (CHEBI:82648) is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol (CHEBI:82647)
Manual Xref Database
2956 VSDB
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Last Modified
07 August 2014
General Comment
2014-08-07 This is the entry for material with undefined stereochemistry. There are separate entries for the individual diastereoisomers (butopamine, ent-butopamine, 4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol and 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol) and for the mixture of all four diastreoisomers known as ractopamine.