3,4-Dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide
PubChem CID: 36283
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| Compound Synonyms | Rimiterol, 32953-89-2, 3,4-Dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide, 4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol, 2-Piperidinemethanol, alpha-(3,4-dihydroxyphenyl)-, hydrobromdie, 31931-97-2, DTXSID70186603, SCHEMBL61778, CCG-37132, AKOS040753760, NS00029393, Q7334473 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O[C@@H]cccccc6)O))O)))))[C@H]CCCCN6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(CC2CCCCN2)CC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(S)-hydroxy-[(2R)-piperidin-2-yl]methyl]benzene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO3 |
| Scaffold Graph Node Bond Level | c1ccc(CC2CCCCN2)cc1 |
| Inchi Key | IYMMESGOJVNCKV-SKDRFNHKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,4-dihydroxy-2-piperidinomethanol |
| Esol Class | Very soluble |
| Functional Groups | CNC, CO, cO |
| Compound Name | 3,4-Dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide |
| Exact Mass | 223.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 223.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12+/m1/s1 |
| Smiles | C1CCN[C@H](C1)[C@H](C2=CC(=C(C=C2)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279