1',5'-dimethyl-3H-spiro[1-benzofuran-2,4'-piperidine]

• ChemBase ID: 805364
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: O1C2(Cc3ccccc13)CCN(CC2C)C
• Canonical SMILES: CN1CCC2(C(C1)C)Cc1c(O2)cccc1
• InChI: InChI=1S/C14H19NO/c1-11-10-15(2)8-7-14(11)9-12-5-3-4-6-13(12)16-14/h3-6,11H,7-10H2,1-2H3
• InChIKey: VKECLJQIARTGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',5'-dimethyl-3H-spiro[1-benzofuran-2,4'-piperidine]
• IUPAC Traditional name: 1',5'-dimethyl-3H-spiro[1-benzofuran-2,4'-piperidine]
• Synonyms: 3H-SPIRO[1-BENZOFURAN-2,4'-(1,3-DIMETHYLPIPERIDINE)]

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.93209505
• LogD (pH = 7.4): 0.6452994
• Log P: 2.2853615
• Molar Refractivity: 65.5879 cm^3
• Polarizability: 25.743376 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%