Leelamine
PubChem CID: 118215
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| Compound Synonyms | Leelamine, DEHYDROABIETYLAMINE, [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine, Dehydroabiethylamine, 1R,2,3,4,4aS,9,10,10aR-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanamine, Spectrum_000275, SpecPlus_000693, Spectrum2_000414, Spectrum3_001215, Spectrum4_000779, Spectrum5_001602, BSPBio_002630, KBioGR_001198, KBioSS_000755, DivK1c_006789, SPBio_000368, SCHEMBL9108470, CHEMBL3040626, KBio1_001733, KBio2_000755, KBio2_003323, KBio2_005891, KBio3_002130, CHEBI:104244, [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine, 99306-87-3, SDCCGMLS-0066832.P001, SDCCGSBI-0653677.P003, NCGC00178567-01, PD007556, BRD-A27080191-065-02-8, BRD-A27080191-065-03-6, Q27181622 |
|---|---|
| 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 | 2.0 |
| Iupac Name | [(1R,4aS)-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-NRRUETGQSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.12 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.086 |
| Compound Name | Leelamine |
| 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@@](C3CC2)(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