((1S,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine
PubChem CID: 15632212
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| Compound Synonyms | ((1S,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine, 99306-87-3, Dehydroabiethylamine, DEHYDROABIETYLAMINE, [(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine, SCHEMBL27864, JVVXZOOGOGPDRZ-XUVXKRRUSA-N, AKOS015910415, 1,4a-Dimethyl-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenemethylamine, 1-Phenanthrenecarboxamide,1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,(1r,4as,10ar)- |
|---|---|
| Topological Polar Surface Area | 26.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H31N |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVVXZOOGOGPDRZ-XUVXKRRUSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.987 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.132 |
| Compound Name | ((1S,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 285.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.246 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 285.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0976735714285715 |
| Inchi | InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19+,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)CN)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients