3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 261786
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1C2CC(CC1CC2)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CC2CCC(C1)N2
• InChI: InChI=1S/C14H19NO/c1-10-2-6-13(7-3-10)16-14-8-11-4-5-12(9-14)15-11/h2-3,6-7,11-12,14-15H,4-5,8-9H2,1H3
• InChIKey: VBKHZANGSGOWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
• Synonyms: 3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane

Database IDs

• MDL Number: MFCD19442658
• PubChem SID: 164317696
• PubChem CID: 11275986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7402935
• LogD (pH = 7.4): -0.52155095
• Log P: 2.4980857
• Molar Refractivity: 64.6002 cm^3
• Polarizability: 25.745003 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%