1-ethyl-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

• ChemBase ID: 796075
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: C12(C(C(Cc3c1cc(cc3)O)N(CC2)C)(C)C)CC
• Canonical SMILES: CCC12CCN(C(C2(C)C)Cc2c1cc(O)cc2)C
• InChI: InChI=1S/C17H25NO/c1-5-17-8-9-18(4)15(16(17,2)3)10-12-6-7-13(19)11-14(12)17/h6-7,11,15,19H,5,8-10H2,1-4H3
• InChIKey: YHYJOINLDFENOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-10,13,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• IUPAC Traditional name: 1-ethyl-10,13,13-trimethyl-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-4-ol
• Synonyms: 1-Ethyl-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

Database IDs

• CAS Number: 31676-98-9

CALCULATED PROPERTIES

• Acid pKa: 10.375316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3460454
• LogD (pH = 7.4): 1.5849271
• Log P: 3.3990319
• Molar Refractivity: 79.6802 cm^3
• Polarizability: 31.123596 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%