1,4-dioxaspiro[4.6]undecan-2-ylmethanamine

• ChemBase ID: 247638
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C12(OC(CO1)CN)CCCCCC2
• Canonical SMILES: NCC1COC2(O1)CCCCCC2
• InChI: InChI=1S/C10H19NO2/c11-7-9-8-12-10(13-9)5-3-1-2-4-6-10/h9H,1-8,11H2
• InChIKey: JFFSUNVERFVALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.6]undecan-2-ylmethanamine
• IUPAC Traditional name: 1,4-dioxaspiro[4.6]undecan-2-ylmethanamine
• Synonyms: 1,4-dioxaspiro[4.6]undecan-2-ylmethanamine

Database IDs

• PubChem SID: 164303548
• PubChem CID: 71758268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5230881
• LogD (pH = 7.4): -0.5172522
• Log P: 1.4556865
• Molar Refractivity: 50.718 cm^3
• Polarizability: 20.602833 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%