4-methoxy-9-methyl-9-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-ol hydrochloride

• ChemBase ID: 119205
• Molecular Formular: C17H20ClNO2
• Molecular Mass: 305.7992
• Monoisotopic Mass: 305.11825657
• SMILES: c12c(CN(CCc3c2cccc3)C)ccc(c1O)OC.Cl
• Canonical SMILES: COc1ccc2c(c1O)c1ccccc1CCN(C2)C.Cl
• InChI: InChI=1S/C17H19NO2.ClH/c1-18-10-9-12-5-3-4-6-14(12)16-13(11-18)7-8-15(20-2)17(16)19;/h3-8,19H,9-11H2,1-2H3;1H
• InChIKey: KIVTXMKWQLVGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-9-methyl-9-azatricyclo[10.4.0.0^2,^7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-ol hydrochloride
• IUPAC Traditional name: 4-methoxy-9-methyl-9-azatricyclo[10.4.0.0^2,^7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-ol hydrochloride
• Synonyms: 2-methoxy-6-methyl-5,6,7,8-tetrahydrodibenzo[c,e]azocin-1-ol hydrochloride

Database IDs

• PubChem SID: 162107856
• PubChem CID: 16195697

CALCULATED PROPERTIES

• Acid pKa: 9.65025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0845932
• LogD (pH = 7.4): 2.7429364
• Log P: 3.1405199
• Molar Refractivity: 81.4906 cm^3
• Polarizability: 32.537838 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl