Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009014

Phytochemical name: Pseudoephedrine

Synonymous chemical names:
pseudoephedrine (+), d-pseudoephedrine, (+)pseudoephedrine, pseudo-ephedrine, (+)-isoephedrine, pseudoephedrine, ephedrine, pseudo, ephedrine, pseudo (+), (+)-pseudoephedrine, ψ-ephedrine

External chemical identifiers:
CID:CID_7028, ChEMBL:CHEMBL1590, ChEBI:CHEBI:51209, ZINC:ZINC000000020259, FDASRS:7CUC9DDI9F, SureChEMBL:SCHEMBL4368

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Chemical structure information

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

InChI:
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

InChIKey:
KWGRBVOPPLSCSI-WCBMZHEXSA-N

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

Functional groups:
CNC, 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: 0.43

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Chemical structure download