CHEBI:29110 - (±)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (±)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one
ChEBI ID CHEBI:29110
ChEBI ASCII Name (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:68, CHEBI:11086, CHEBI:18463
Supplier Information
Download Molfile XML SDF
Formula C17H25NO3
Net Charge 0
Average Mass 291.38530
Monoisotopic Mass 291.18344
InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3
InChIKey IXHBTMCLRNMKHZ-UHFFFAOYSA-N
SMILES CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12
ChEBI Ontology
Outgoing (±)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one (CHEBI:29110) is a naphthalenone (CHEBI:25479)
(±)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one (CHEBI:29110) is conjugate base of (±)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+) (CHEBI:58612)
Incoming (±)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+) (CHEBI:58612) is conjugate acid of (±)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one (CHEBI:29110)
IUPAC Name
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one
Synonyms Sources
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone KEGG COMPOUND
(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone ChEBI
(+/-)-Bunolol KEGG COMPOUND
Bunolol
Note: (2004-07-30) The compound was named bunolol by F.-J. Leinweber et al., Xenobiotica, 1972, 2(2), 191-202.
 ChemIDplus
Manual Xref Database
C04883 KEGG COMPOUND
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Registry Numbers Types Sources
1887243 Beilstein Registry Number Beilstein
27591-01-1 CAS Registry Number ChemIDplus
Last Modified
28 July 2014