[8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine

• ChemBase ID: 811758
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1cc(ccc1)C
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1cccc(c1)C
• InChI: InChI=1S/C16H23NO2/c1-13-3-2-4-14(11-13)15(12-17)5-7-16(8-6-15)18-9-10-19-16/h2-4,11H,5-10,12,17H2,1H3
• InChIKey: BKEURERNTRHFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• IUPAC Traditional name: [8-(3-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• Synonyms: 1-[8-(3-METHYLPHENYL)-1,4-DIOXASPIRO[4.5]DEC-8-YL]METHANAMINE

Database IDs

• CAS Number: 887978-87-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3915761
• LogD (pH = 7.4): 0.55824924
• Log P: 2.594973
• Molar Refractivity: 76.0891 cm^3
• Polarizability: 30.042976 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%