1-Penten-3-ol, 4-amino-1-phenyl-, (1E,3R,4S)-
PubChem CID: 5459034
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| Compound Synonyms | Merucathine, 1-Penten-3-ol, 4-amino-1-phenyl-, (1E,3R,4S)-, (E,3R,4S)-4-amino-1-phenylpent-1-en-3-ol, 107673-74-5, (+)-Merucathine, Merucathine, (+)-, AKOS040736368, FS-6651, (+)-(3R,4S,E)-4-Amino-1-phenylpent-1-en-3-ol, 1-Penten-3-ol, 4-amino-1-phenyl-, (R-(R*,S*-(E)))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | O[C@@H][C@@H]N)C))/C=C/cccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Cinnamyl alcohols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,3R,4S)-4-amino-1-phenylpent-1-en-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H15NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MSCXFOZFDVCLHC-PRXIFDQHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | merucathine |
| Esol Class | Very soluble |
| Functional Groups | CN, CO, c/C=C/C |
| Compound Name | 1-Penten-3-ol, 4-amino-1-phenyl-, (1E,3R,4S)- |
| Exact Mass | 177.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 177.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/b8-7+/t9-,11+/m0/s1 |
| Smiles | C[C@@H]([C@@H](/C=C/C1=CC=CC=C1)O)N |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
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