Belladine
PubChem CID: 441586
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| Compound Synonyms | Belladine, 501-06-4, CHEBI:3005, N-(3,4-Dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine, C08518, CHEMBL105087, SCHEMBL5070866, DTXSID70331595, LTXRLUQBZWBCGH-UHFFFAOYSA-N, N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine, Q27105923, (3,4-dimethoxybenzyl)[2-(4-methoxy-phenyl)-ethyl]methylamine, N-(3,4-Dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine # |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTXRLUQBZWBCGH-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.123 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.044 |
| Compound Name | Belladine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 315.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9405475565217394 |
| Inchi | InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3 |
| Smiles | CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerine Bowdenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all