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(1S,2S)-(+)-N-Methylpseudoephedrine

PubChem CID: 7059596

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Compound Synonyms (+)-N-Methylpseudoephedrine, 51018-28-1, (1S,2S)-(+)-N-Methylpseudoephedrine, methylpseudoephedrine, N-Methylpseudoephedrine, (1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol, N-Methyl Pseudoephedrine, 6P8GZM6LZU, (1S,2S)-N-Methylephedrine, d-(1s,2s)-methylpseudoephedrine, (1S,2s)-n-methylpseudoephedrine, 2-(Dimethylamino)-1-phenyl-1-propanol #, D-Methylpseudoephedrine, UNII-6P8GZM6LZU, (+)-N-Methyl-psi-ephedrine, SCHEMBL907777, CHEBI:81373, FMCGSUUBYTWNDP-GXSJLCMTSA-N, (+)-1S,2S-Methylpseudoephedrine, DTXSID401021166, AKOS017343707, (+)-N-METHYL-.PSI.-EPHEDRINE, FM175545, NS00094420, (1S,2S)-(+)-N-Methylpseudoephedrine, 99%, C17903, Q6951379, (alphaS)-alpha-((1S)-1-(Dimethylamino)ethyl)benzenemethanol, Benzenemethanol, alpha-((1S)-1-(dimethylamino)ethyl)-, (alphaS)-, Benzenemethanol, alpha-(1-(dimethylamino)ethyl)-, (S-(R*,R*))-, (.ALPHA.S)-.ALPHA.-((1S)-1-(DIMETHYLAMINO)ETHYL)BENZENEMETHANOL, BENZENEMETHANOL, .ALPHA.-(1-(DIMETHYLAMINO)ETHYL)-, (S-(R*,R*))-, BENZENEMETHANOL, .ALPHA.-((1S)-1-(DIMETHYLAMINO)ETHYL)-, (.ALPHA.S)-, N-Methylpseudoephedrine, its salts, optical isomers, and salts of optical isomers, 625-975-5
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,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-GXSJLCMTSA-N
Silicos It Class Soluble
Fcsp3 0.4545454545454545
Logs -0.949
Rotatable Bond Count 3.0
Logd 1.474
Synonyms d-n-methyl-pseudoephedrine
Esol Class Soluble
Functional Groups CN(C)C, CO
Compound Name (1S,2S)-(+)-N-Methylpseudoephedrine
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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  • 10. Outgoing r'ship FOUND_IN to/from Ephedra Gerardiana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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  • 35. Outgoing r'ship FOUND_IN to/from Stephania Sinica (Plant) Rel Props:Reference:
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