N,N-dimethyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propanamine oxide

• ChemBase ID: 125803
• Molecular Formular: C20H23NO
• Molecular Mass: 293.40272
• Monoisotopic Mass: 293.17796436
• SMILES: [O-][N+](C)(C)CC/C=C\1/c2c(cccc2)CCc2c1cccc2
• Canonical SMILES: [O-][N+](CC/C=C/1\c2ccccc2CCc2c1cccc2)(C)C
• InChI: InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
• InChIKey: ZPMKQFOGINQDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propanamine oxide
• IUPAC Traditional name: amitriptylinoxide
• Synonyms: Amitriptylinoxide

Database IDs

• CAS Number: 4317-14-0
• PubChem SID: 162220150
• PubChem CID: 20313
• CHEMBL: 627
• Chemspider ID: 19137
• KEGG ID: D07449
• Unique Ingredient Identifier: TYR2U59WMA
• Wikipedia Title: Amitriptylinoxide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6825726
• LogD (pH = 7.4): 3.685126
• Log P: 3.6851597
• Molar Refractivity: 103.5521 cm^3
• Polarizability: 35.29983 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only