9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-amine dihydrochloride

• ChemBase ID: 55871
• Molecular Formular: C16H26Cl2N2O
• Molecular Mass: 333.29644
• Monoisotopic Mass: 332.14221882
• SMILES: C12(OCCC(N)C1)CCN(Cc1ccccc1)CC2.Cl.Cl
• Canonical SMILES: NC1CCOC2(C1)CCN(CC2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H24N2O.2ClH/c17-15-6-11-19-16(12-15)7-9-18(10-8-16)13-14-4-2-1-3-5-14;;/h1-5,15H,6-13,17H2;2*1H
• InChIKey: NMTGMNSYUWSLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-amine dihydrochloride
• IUPAC Traditional name: 9-benzyl-1-oxa-9-azaspiro[5.5]undecan-4-amine dihydrochloride
• Synonyms: 9-Benzyl-1-oxa-9-azaspiro[5.5]undecan-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD19103509
• PubChem SID: 162060634
• PubChem CID: 56773823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9725595
• LogD (pH = 7.4): -2.87874
• Log P: 1.0107752
• Molar Refractivity: 78.3476 cm^3
• Polarizability: 31.051426 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false