Galegine
PubChem CID: 10983
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| Compound Synonyms | Galegine, 543-83-9, Galegin, 2-(3-methylbut-2-enyl)guanidine, Isopentenyl guanidine, N-3,3-Dimethylallylguanidine, (3-Methylbut-2-enyl)guanidine, BRN 1754651, UNII-R469KQG1EF, R469KQG1EF, isoamylene guanidine, dimethylallylguanidine, ISOAMYLENEGUANIDINE, Guanidine, N-(3-methyl-2-buten-1-yl)-, GUANIDINE, (3-METHYL-2-BUTENYL)-, CHEBI:5265, DTXSID10202659, 3-04-00-00465 (Beilstein Handbook Reference), 3-METHYL-2-BUTENYLGUANIDINE, 1-(3-Methylbut-2-en-1-yl)guanidine, 1-GUANIDINO-3-METHYL-BUTENE-2, N-(3-Methyl-2-buten-1-yl)guanidine, GALEGINE [MI], C08303, N-3,3-dimethylallylguanidin, SCHEMBL868430, CHEMBL111469, SCHEMBL8342952, DTXCID90125150, AKOS000276789, N-(3-methylbut-2-en-1-yl)guanidine, NCI60_041670, DB-337602, NS00094626, EN300-317748, Q27106696 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CC=CCN=CN)N)))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Guanidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-methylbut-2-enyl)guanidine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H13N3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVMLHMAIUVSYOL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.173 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.276 |
| Synonyms | galegin, galegine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN=C(N)N |
| Compound Name | Galegine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 127.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.111 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 127.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.7833842 |
| Inchi | InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9) |
| Smiles | CC(=CCN=C(N)N)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Triangularis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Galega Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Machilus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Verbesina Encelioides (Plant) Rel Props:Reference:ISBN:9788185042114