N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine

• ChemBase ID: 173263
• Molecular Formular: C12H23NO2
• Molecular Mass: 213.31652
• Monoisotopic Mass: 213.17287898
• SMILES: C1CC2(CCC1NC)OCC(CO2)(C)C
• Canonical SMILES: CNC1CCC2(CC1)OCC(CO2)(C)C
• InChI: InChI=1S/C12H23NO2/c1-11(2)8-14-12(15-9-11)6-4-10(13-3)5-7-12/h10,13H,4-9H2,1-3H3
• InChIKey: AGIWCGXGVSTDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine
• Synonyms: N,3,3-Trimethyl-1,5-dioxaspiro[5.5]undecan-9-amine; 4-Methylamino-cyclohexanone(2',2'-dimethyltrimethylene ketal)

Database IDs

• CAS Number: 158747-11-6
• PubChem SID: 164229173
• PubChem CID: 854050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.518157
• LogD (pH = 7.4): -1.2434945
• Log P: 1.7189496
• Molar Refractivity: 60.2233 cm^3
• Polarizability: 24.283567 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol

DETAILS

Toronto Research Chemicals - M285940

Reagent used in the preparation of carbazole derivatives