{8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl}methanamine

• ChemBase ID: 811755
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1ccccc1
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1ccccc1
• InChI: InChI=1S/C15H21NO2/c16-12-14(13-4-2-1-3-5-13)6-8-15(9-7-14)17-10-11-18-15/h1-5H,6-12,16H2
• InChIKey: IHVLVGYHVPQYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl}methanamine
• IUPAC Traditional name: {8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl}methanamine
• Synonyms: 1-(8-PHENYL-1,4-DIOXASPIRO[4.5]DEC-8-YL)METHANAMINE

Database IDs

• CAS Number: 443687-93-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9045404
• LogD (pH = 7.4): 0.04882051
• Log P: 2.0815518
• Molar Refractivity: 71.0479 cm^3
• Polarizability: 28.277683 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%