Summary

IMPPAT Phytochemical identifier: IMPHY003635

Phytochemical name: Methylephedrine

Synonymous chemical names:
(-)-methylephedrine, ephedrine, n-methyl (-), l-n-methyl-ephedrine

External chemical identifiers:
CID:64782, ChEMBL:CHEMBL445001, ChEBI:113556, ZINC:ZINC000000000491, FDASRS:SHS9PGQ2LS, SureChEMBL:SCHEMBL99673

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Chemical structure information

SMILES:
O[C@@H]([C@@H](N(C)C)C)c1ccccc1

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

InChIKey:
FMCGSUUBYTWNDP-ONGXEEELSA-N

DeepSMILES:
O[C@@H][C@@H]NC)C))C))cccccc6

Functional groups:
CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Phenylalanine-derived alkaloids

NP-Likeness score: 0.361

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Chemical structure download