1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID: 440630
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| Compound Synonyms | 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline, CHEBI:15979, 1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline, N-Methyl-(R,S)-tetrahydrobenzylisoquinoline, N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline, C05314, CHEMBL2316504, SCHEMBL11445243, N-methyl-1-benzyl-1,2,3,4-tetrahydroisoquinoline, Q27098328, N-methyl-(rs)-1-benzyl-1,2,3,4-tetrahydro-isoquinoline |
|---|---|
| Topological Polar Surface Area | 3.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C17H19N |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKRKVLLLTIHDEF-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.641 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.59 |
| Compound Name | 1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 237.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.152 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 237.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.054278533333333 |
| Inchi | InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3 |
| Smiles | CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all