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

• ChemBase ID: 811760
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO2/c16-13-3-1-12(2-4-13)14(11-17)5-7-15(8-6-14)18-9-10-19-15/h1-4H,5-11,17H2
• InChIKey: RDHZFBRCGYTSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29941458
• LogD (pH = 7.4): 0.66217875
• Log P: 2.6855965
• Molar Refractivity: 75.8527 cm^3
• Polarizability: 30.139408 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%