Methylephedrine
PubChem CID: 64782
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| Compound Synonyms | Methylephedrine, 552-79-4, (1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol, dl-methylephedrine, Methylephedrine, (+/-)-, Methylephedrine, DL-, (-)-N-Methylephedrine, SHS9PGQ2LS, (+/-)-Methylephedrine, (1R,2S)-2-Dimethylamino-1-phenyl-1-propanol, (+/-)-n-methylephedrine, 60VH42A1KJ, DTXSID7045992, N-METHYL (-)EPHEDRINE, NSC-760389, Tybraine, (1R,2S)-2-(dimethylamino)-1-phenyl-1-propanol, (-)-methylephedrine, Methylephedrine ((1R,2S)-Methylephedrine), (1Rs,2Rs)-2-dimethylamino-1-phenylpropan-1-ol, EINECS 209-022-7, N-METHYLEPHEDRINE [MI], Methylephedrine [INN:BAN], UNII-60VH42A1KJ, L-erythro-2-Dimethylamino-1-phenylpropanol, L-Methylephedrine, NCGC00095782-01, 1201-56-5, L-erythro-alpha-(1-Dimethylaminoethyl)benzylalkohol, Methylephedrine (BAN), Spectrum_000431, UNII-SHS9PGQ2LS, Spectrum2_001196, Spectrum3_000671, Spectrum4_000739, Spectrum5_001055, N-methylephedrine DL-form, SCHEMBL99673, BSPBio_002361, KBioGR_001038, KBioSS_000911, N-METHYL(-)EPHEDRINE, DivK1c_000283, SPECTRUM2300220, SPBio_001271, CHEMBL445001, DTXCID5025992, METHYLEPHEDRINE [WHO-DD], (1r,2s)-(-)n-methylephedrine, HMS500O05, KBio1_000283, KBio2_000911, KBio2_003479, KBio2_006047, KBio3_001581, CHEBI:113556, NINDS_000283, HMS3264G05, Pharmakon1600-02300220, N-methyl-(-)ephedrine-[1R,2S], EINECS 214-859-6, Tox21_111521, Benzenemethanol, alpha-((1S)-1-(dimethylamino)ethyl)-, (alphaR)-, CCG-39547, N-Methylephedrine, LC-tDDA, CE10, NSC760389, AKOS006281830, DB11278, N-METHYLEPHEDRINE DL-FORM [MI], NSC 760389, IDI1_000283, NCGC00178692-01, NCGC00178692-02, NCGC00178692-04, NCGC00181086-01, AC-15988, CAS-552-79-4, (1R,2S)-(-)-N-Methylephedrine, 99%, NS00002861, D08206, AB00052416_02, Q2331543, BRD-K82236108-001-02-3, BRD-K82236108-001-03-1, BRD-K82236108-001-04-9, (R*,S*)-(1)-alpha-(1-(Dimethylamino)ethyl)benzyl alcohol, Methylephedrine ((1R,2S)-Methylephedrine) 1.0 mg/ml in Methanol, BENZENEMETHANOL, .ALPHA.-((1R)-1-(DIMETHYLAMINO)ETHYL)-, (.ALPHA.S)-REL-, BENZENEMETHANOL, ALPHA-((1S)-1-(DIMETHYLAMINO)ETHYL)-, (.ALPHA.R)- |
|---|---|
| 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 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | (1R,2S)-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-ONGXEEELSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.995 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.066 |
| Synonyms | (-)-methylephedrine, ephedrine, n-methyl (-), l-n-methyl-ephedrine |
| 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 | -2.1722186615384613 |
| 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-/m0/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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