2-{8,8-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl}ethan-1-amine

• ChemBase ID: 200482
• Molecular Formular: C12H25N3O
• Molecular Mass: 227.3464
• Monoisotopic Mass: 227.19976244
• SMILES: C12(NCCN(C1)CCN)CC(OCC2)(C)C
• Canonical SMILES: NCCN1CCNC2(C1)CCOC(C2)(C)C
• InChI: InChI=1S/C12H25N3O/c1-11(2)9-12(3-8-16-11)10-15(6-4-13)7-5-14-12/h14H,3-10,13H2,1-2H3
• InChIKey: PQNAXMCCNDZEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8,8-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl}ethan-1-amine
• IUPAC Traditional name: 2-{8,8-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl}ethanamine

Database IDs

• PubChem SID: 164256392
• PubChem CID: 3840174

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.673201
• LogD (pH = 7.4): -4.4518423
• Log P: -0.5606362
• Molar Refractivity: 66.1154 cm^3
• Polarizability: 26.648722 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds