Methylephedrine, (+)-
PubChem CID: 102023
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| Compound Synonyms | (+)-N-Methylephedrine, (1S,2R)-(+)-N-Methylephedrine, (+)-Methylephedrine, 42151-56-4, Methylephedrine, (+)-, D-N-Methylephedrine, Methylephedrine, D-, (1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol, (1S,2R)-N-Methylephedrine, N-Methylephedrine D-form [MI], L-(+)-Erythro-N-methylephedrine, VP306Z33KI, (1S,2R)-2-Dimethylamino-1-phenylpropanol, Methylephedrine, N-METHYLEPHEDRINE, D-, DTXSID20962313, Benzenemethanol, alpha-((1R)-1-(dimethylamino)ethyl)-, (alphaS)-, BENZENEMETHANOL, .ALPHA.-((1R)-1-(DIMETHYLAMINO)ETHYL)-, (.ALPHA.S)-, UNII-VP306Z33KI, 1201-56-5, R,S-(-)-N-methylephedrine, S,R-(+)-N-Methylephedrine, SCHEMBL2712293, N-METHYLEPHEDRINE D-FORM, FMCGSUUBYTWNDP-MWLCHTKSSA-N, DTXCID501506200, DTXSID701021165, AKOS025405530, (1S,2R)-(+)-N-Methylephedrine, 99%, Q27291941 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | O[C@H][C@H]NC)C))C))cccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H17NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMCGSUUBYTWNDP-MWLCHTKSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.61 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.383 |
| Synonyms | (+)-methylephedrine, methylephedrine, n-methylephedrine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Methylephedrine, (+)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 179.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 179.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1659690615384615 |
| Inchi | InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m1/s1 |
| Smiles | C[C@H]([C@H](C1=CC=CC=C1)O)N(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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