N-(3,4-Dihydroxycinnamoyl)-1,4-butanediamine
PubChem CID: 131750921
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| Compound Synonyms | caffeoylputrescine, N-(3,4-Dihydroxycinnamoyl)-1,4-butanediamine, N-(4-Aminobutyl)-3,4-dihydroxy-(E)-Cinnamamide, N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)-2-propanamide, 9CI |
|---|---|
| Topological Polar Surface Area | 95.6 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Description | Alkaloid from the famine food Pentaclethra macrophylla and from Persea gratissima (avocado). Paucine is found in avocado and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide |
| Nih Violation | False |
| Class | Benzene and substituted derivatives |
| Xlogp | 0.8 |
| Superclass | Benzenoids |
| Is Pains | True |
| Subclass | Phenylpropenes |
| Molecular Formula | C13H18N2O3 |
| Inchi Key | KTZNZCYTXQYEHT-XQRVVYSFSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | (2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide, (2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide, Caffeoylputrescine, Cinnamamide, N-(4-aminobutyl)-3,4-dihydroxy-, (E)-, N-(3,4-Dihydroxycinnamoyl)-1,4-butanediamine, N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)-2-propanamide, 9CI, N-(4-Aminobutyl)-3,4-dihydroxy-(e)-cinnamamide, N-Caffeoylputrescine, (2E)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide, (2E)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide, N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)-2-propanamide, 9ci, (2Z)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enimidate |
| Substituent Name | Phenylpropene, Styrene, 1,2-diphenol, Phenol, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Amine, Aromatic homomonocyclic compound |
| Compound Name | N-(3,4-Dihydroxycinnamoyl)-1,4-butanediamine |
| Kingdom | Organic compounds |
| Exact Mass | 250.132 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 250.132 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4- |
| Smiles | C1=CC(=C(C=C1/C=C\C(=O)NCCCCN)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Catechols |
- 1. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:fooddb_chem_all