methyl({2-[({tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}amino)oxy]ethyl})amine

• ChemBase ID: 126899
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: O(/N=c\1/c2ccccc2ccc2c1cccc2)CCNC
• Canonical SMILES: CNCCO/N=c/1\c2ccccc2ccc2c1cccc2
• InChI: InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3
• InChIKey: SEDQWOMFMIJKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[({tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}amino)oxy]ethyl})amine
• IUPAC Traditional name: demexiptiline
• Synonyms: Demexiptiline

Database IDs

• CAS Number: 18059-99-9
• PubChem SID: 162221225
• PubChem CID: 28876
• Chemspider ID: 26858
• Unique Ingredient Identifier: EYX738UZ5P
• Wikipedia Title: Demexiptiline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7402043
• LogD (pH = 7.4): 2.1342404
• Log P: 3.822231
• Molar Refractivity: 87.0587 cm^3
• Polarizability: 33.111168 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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