2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol

• ChemBase ID: 286820
• Molecular Formular: C20H25NO
• Molecular Mass: 295.4186
• Monoisotopic Mass: 295.19361443
• SMILES: OC1(CCCN(C)C)c2ccccc2CCc2ccccc12
• Canonical SMILES: CN(CCCC1(O)c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C20H25NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3
• InChIKey: ONSQUXZPOPTSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
• Synonyms: 5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol

Database IDs

• CAS Number: 1159-03-1
• PubChem SID: 180672351
• PubChem CID: 14390

CALCULATED PROPERTIES

• Acid pKa: 13.400273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5561613
• LogD (pH = 7.4): 1.8620659
• Log P: 3.9342692
• Molar Refractivity: 93.0566 cm^3
• Polarizability: 35.962936 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%