1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 236125
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C12(OCCC(C1)N)CCOCC2
• Canonical SMILES: NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C9H17NO2/c10-8-1-4-12-9(7-8)2-5-11-6-3-9/h8H,1-7,10H2
• InChIKey: PJWRZNHJMHNNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: 1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undecan-4-amine; 1,9-dioxaspiro[5.5]undec-4-ylamine

Database IDs

• MDL Number: MFCD19651203
• PubChem SID: 164292035
• PubChem CID: 56737765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.805106
• LogD (pH = 7.4): -3.4413288
• Log P: -0.779318
• Molar Refractivity: 46.7594 cm^3
• Polarizability: 18.76417 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.44

Product Information

• Purity: 95%