Methylconiine
PubChem CID: 169683
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| Compound Synonyms | Methylconiine, (2S)-1-methyl-2-propylpiperidine, (+)-N-Methylconiine, 35305-13-6, Piperidine, 1-methyl-2-propyl-, (S)-, (S)-1-methyl-2-propylpiperidine, KO6UG4YXE1, UNII-KO6UG4YXE1, METHYLCONIINE [MI], (+)-METHYLCONIINE, CHEBI:32, DTXSID10896911, METHYLCONIINE D-FORM [MI], Piperidine, 1-methyl-2-propyl-, (2S)-, METHYLCONIINE D-FORM, SCHEMBL3476022, DTXCID001326354, AKOS006277187, DB-222773, NS00075387, Q27105204 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acetate-derived alkaloids |
| Deep Smiles | CCC[C@H]CCCCN6C |
| Heavy Atom Count | 10.0 |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.7 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1-methyl-2-propylpiperidine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H19N |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUBHREGSQFAWDJ-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.006 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.203 |
| Synonyms | methyl-coniine, methylconiine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C |
| Compound Name | Methylconiine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 141.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.152 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 141.25 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1209492 |
| Inchi | InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1 |
| Smiles | CCC[C@H]1CCCCN1C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Acuminata (Plant) Rel Props:Reference:ISBN:9788185042114