N-(2-aminoethoxy)tetracyclo[10.4.0.02,4.05,10]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-imine

• ChemBase ID: 128216
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: O(/N=C\1/c2c(cccc2)C2CC2c2c1cccc2)CCN
• Canonical SMILES: NCCO/N=C/1\c2ccccc2C2C(c3c1cccc3)C2
• InChI: InChI=1S/C18H18N2O/c19-9-10-21-20-18-14-7-3-1-5-12(14)16-11-17(16)13-6-2-4-8-15(13)18/h1-8,16-17H,9-11,19H2
• InChIKey: ZJUNTBVPKYZTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethoxy)tetracyclo[10.4.0.0^2,^4.0^5,^1^0]hexadeca-1(12),5(10),6,8,13,15-hexaen-11-imine
• IUPAC Traditional name: mariptiline
• Synonyms: Mariptiline

Database IDs

• CAS Number: 60070-14-6
• PubChem SID: 162222525
• PubChem CID: 44203
• Chemspider ID: 40222
• Unique Ingredient Identifier: E27T357050
• Wikipedia Title: Mariptiline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30945346
• LogD (pH = 7.4): 1.5041649
• Log P: 3.2519162
• Molar Refractivity: 83.8615 cm^3
• Polarizability: 32.29454 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true