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

• ChemBase ID: 811759
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H25NO4/c1-19-14-4-3-13(11-15(14)20-2)16(12-18)5-7-17(8-6-16)21-9-10-22-17/h3-4,11H,5-10,12,18H2,1-2H3
• InChIKey: XGRNPYRPHNTPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887978-91-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2203363
• LogD (pH = 7.4): -0.27048194
• Log P: 1.7662092
• Molar Refractivity: 83.9743 cm^3
• Polarizability: 33.317825 Å^3
• Polar Surface Area: 62.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%