(2-aminoethyl)({1,4-dioxaspiro[4.4]nonan-2-ylmethyl})amine

• ChemBase ID: 12452
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1CCC2(C1)OC(CO2)CNCCN
• Canonical SMILES: NCCNCC1COC2(O1)CCCC2
• InChI: InChI=1S/C10H20N2O2/c11-5-6-12-7-9-8-13-10(14-9)3-1-2-4-10/h9,12H,1-8,11H2
• InChIKey: GLIHGRNRDIPNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)({1,4-dioxaspiro[4.4]nonan-2-ylmethyl})amine
• IUPAC Traditional name: (2-aminoethyl)({1,4-dioxaspiro[4.4]nonan-2-ylmethyl})amine
• Synonyms: N-*1*-(1,4-Dioxa-spiro[4.4]non-2-ylmethyl)-ethane-1,2-diamine

Database IDs

• CAS Number: 247109-17-7
• MDL Number: MFCD00296990
• PubChem SID: 160975759
• PubChem CID: 3094327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.300404
• LogD (pH = 7.4): -2.0968733
• Log P: 0.20214574
• Molar Refractivity: 54.2404 cm^3
• Polarizability: 22.131233 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false