methyl(2-{2-methyl-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}ethyl)amine

• ChemBase ID: 125790
• Molecular Formular: C18H20N2
• Molecular Mass: 264.3648
• Monoisotopic Mass: 264.16264865
• SMILES: c1cc2c(C=C(c3c(cccc3)N2C)CCNC)cc1
• Canonical SMILES: CNCCC1=Cc2ccccc2N(c2c1cccc2)C
• InChI: InChI=1S/C18H20N2/c1-19-12-11-14-13-15-7-3-5-9-17(15)20(2)18-10-6-4-8-16(14)18/h3-10,13,19H,11-12H2,1-2H3
• InChIKey: MHBXHCOUWYQAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2-{2-methyl-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}ethyl)amine
• IUPAC Traditional name: amezepine
• Synonyms: Amezepine

Database IDs

• CAS Number: 60575-32-8
• PubChem SID: 162220137
• PubChem CID: 168912
• Chemspider ID: 147747
• Unique Ingredient Identifier: RZ5COP6XI5
• Wikipedia Title: Amezepine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41105303
• LogD (pH = 7.4): 1.007061
• Log P: 3.6364262
• Molar Refractivity: 86.0815 cm^3
• Polarizability: 32.90744 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true