p-Coumaroylputrescine
PubChem CID: 6439562
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| Compound Synonyms | p-Coumaroylputrescine, 34136-53-3, N-p-Coumaroylputrescine, QPB80HY2O3, N-trans-p-Coumaroylputrescine, UNII-QPB80HY2O3, (E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide, CHEBI:70431, Coumaroyl putrescin, (2E)-N-(4-Aminobutyl)-3-(4-hydroxyphenyl)-2-propenamide, 2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxyphenyl)-, (2E)-, 188257-45-6, CHEMBL373847, 2-Propenamide, N-(4-aminobutyl)-3-(4-hydroxyphenyl)-, C18326, Q27138769 |
|---|---|
| Topological Polar Surface Area | 75.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C13H18N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJHDBEPXEKGBDW-VMPITWQZSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 6.0 |
| Compound Name | p-Coumaroylputrescine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.137 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.046130270588235 |
| Inchi | InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)NCCCCN)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients