Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017927

Phytochemical name: Amantadine

Synonymous chemical names:
Amantadine

External chemical identifiers:
CID:CID_2130, ChEMBL:CHEMBL660, ChEBI:CHEBI:2618, ZINC:ZINC000000968256, FDASRS:BF4C9Z1J53, SureChEMBL:SCHEMBL4098, Molport-001-661-700

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Chemical structure information

SMILES:
NC12CC3CC(C2)CC(C1)C3

InChI:
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2

InChIKey:
DKNWSYNQZKUICI-UHFFFAOYSA-N

DeepSMILES:
NCCCCCC6)CCC8)C6

Functional groups:
CN

Link to spectral information:
MSBNK-MSSJ-MSJ01826, MSBNK-MSSJ-MSJ01827, MSBNK-MSSJ-MSJ01828, MSBNK-MSSJ-MSJ01829, MSBNK-MSSJ-MSJ01830, MSBNK-RIKEN-PR100105, MSBNK-RIKEN-PR100106, MSBNK-RIKEN_ReSpect-PS017004, MSBNK-RIKEN_ReSpect-PS017002, MSBNK-RIKEN_ReSpect-PS017003, MSBNK-MSSJ-MSJ01825, MSBNK-UFZ-UF414701, MSBNK-UFZ-UF414702, MSBNK-UFZ-UF414703, MSBNK-UFZ-UF414704, MSBNK-RIKEN_ReSpect-PS017001, MSBNK-Keio_Univ-KO002187, MSBNK-Keio_Univ-KO002186, MSBNK-Keio_Univ-KO002185, MSBNK-ACES_SU-AS000439, MSBNK-Athens_Univ-AU267001, MSBNK-Athens_Univ-AU267002, MSBNK-Athens_Univ-AU267003, MSBNK-Athens_Univ-AU267005, MSBNK-Athens_Univ-AU267006, MSBNK-Eawag-EQ312401, MSBNK-Athens_Univ-AU267004, MSBNK-Eawag-EQ312403, MSBNK-Eawag-EQ312404, MSBNK-Eawag-EQ312405, MSBNK-Eawag-EQ312406, MSBNK-Keio_Univ-KO002183, MSBNK-Keio_Univ-KO002184, MSBNK-Eawag-EQ312402

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1C2CC3CC1CC(C2)C3

Scaffold Graph/Node level:
C1C2CC3CC1CC(C2)C3

Scaffold Graph level:
C1C2CC3CC1CC(C2)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Amines

NP-Likeness score: 0.553

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Chemical structure download