1'-methyl-3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]

• ChemBase ID: 799100
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: c1cc2c(cc1)CCNC12CCN(CC1)C
• Canonical SMILES: CN1CCC2(CC1)NCCc1c2cccc1
• InChI: InChI=1S/C14H20N2/c1-16-10-7-14(8-11-16)13-5-3-2-4-12(13)6-9-15-14/h2-5,15H,6-11H2,1H3
• InChIKey: COGRMWLODRXKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-methyl-3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]
• IUPAC Traditional name: 1'-methyl-3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]
• Synonyms: 1'-methyl-3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]

Database IDs

• CAS Number: 802280-08-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1785572
• LogD (pH = 7.4): -0.9181567
• Log P: 1.522058
• Molar Refractivity: 67.9563 cm^3
• Polarizability: 26.620605 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%