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CHEBI:747729 - 1,2-dehydro-N‐β‐alanyldopamine

Default Structure
ChEBI IDCHEBI:747729
ChEBI Name1,2-dehydro-N‐β‐alanyldopamine
Stars
ASCII Name1,2-dehydro-N‐beta‐alanyldopamine
DefinitionA secondary carboxamide resulting from the formal condensation of the carboxy group of β‐alanine with the amino group of 4-[(E)-2-aminoethenyl]benzene-1,2-diol.
Last Modified13 May 2026
SubmitterAdnan
DownloadsMolfile
FormulaC11H14N2O3
Net Charge0
Average Mass222.244
Monoisotopic Mass222.10044
SMILESNCCC(=O)N/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C11H14N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,4,6-7,14-15H,3,5,12H2,(H,13,16)/b6-4+
InChIKeyCQXKYWLWCMCZHC-GQCTYLIASA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
1,2-dehydro-N‐β‐alanyldopamine (CHEBI:747729) has functional parent β-alanine (CHEBI:16958)
1,2-dehydro-N‐β‐alanyldopamine (CHEBI:747729) is a catechols (CHEBI:33566)
1,2-dehydro-N‐β‐alanyldopamine (CHEBI:747729) is a olefinic compound (CHEBI:78840)
1,2-dehydro-N‐β‐alanyldopamine (CHEBI:747729) is a primary amino compound (CHEBI:50994)
1,2-dehydro-N‐β‐alanyldopamine (CHEBI:747729) is a secondary carboxamide (CHEBI:140325)
1,2-dehydro-N‐β‐alanyldopamine (CHEBI:747729) is conjugate base of 1,2-dehydro-N‐β‐alanyldopamine(1+) (CHEBI:747730)
Incoming Relation(s)
1,2-dehydro-N‐β‐alanyldopamine(1+) (CHEBI:747730) is conjugate acid of 1,2-dehydro-N‐β‐alanyldopamine (CHEBI:747729)
IUPAC Name 
N-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-β-alaninamide
Synonyms  Source
1,2-dehydro-NBADChEBI
3-amino-N-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]propanamideIUPAC
dehydro NBADChEBI
dehydro-NBADChEBI
(E)-3-amino-N-[2-(3,4-dihydroxyphenyl)ethenyl]propanamideCAS
Registry NumbersSources
CAS:158018-58-7CAS
Citations