2-benzyl(9,10,10-2H3)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol

• ChemBase ID: 161563
• Molecular Formular: C21H19NO
• Molecular Mass: 301.38166
• Monoisotopic Mass: 301.14666423
• SMILES: c12CC(c3c(N(c1cccc2)Cc1ccccc1)cccc3)O
• Canonical SMILES: OC1Cc2ccccc2N(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H19NO/c23-21-14-17-10-4-6-12-19(17)22(15-16-8-2-1-3-9-16)20-13-7-5-11-18(20)21/h1-13,21,23H,14-15H2
• InChIKey: XCELQJUXTOVVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl(9,10,10-^2H₃)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
• IUPAC Traditional name: 2-benzyl(9,10,10-^2H₃)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
• Synonyms: 5-Benzyl-10-hydroxy-10,11-dihydro-5H-dibenz[b,f]azepine-d3

Database IDs

• CAS Number: 1184982-52-2
• PubChem SID: 162255698
• PubChem CID: 45038280

CALCULATED PROPERTIES

• Acid pKa: 14.285423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6936264
• LogD (pH = 7.4): 4.6936264
• Log P: 4.6936264
• Molar Refractivity: 93.8492 cm^3
• Polarizability: 36.125668 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Thick Oil