2-benzyl-octahydro-1H-isoindol-4-ol

• ChemBase ID: 799756
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: C1CC(C2CN(CC2C1)Cc1ccccc1)O
• Canonical SMILES: OC1CCCC2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H21NO/c17-15-8-4-7-13-10-16(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-15,17H,4,7-11H2
• InChIKey: FCCOPDODIKHKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydro-1H-isoindol-4-ol
• IUPAC Traditional name: 2-benzyl-octahydroisoindol-4-ol
• Synonyms: 2-benzyloctahydro-1H-isoindol-4-ol

CALCULATED PROPERTIES

• Acid pKa: 14.900037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3203741
• LogD (pH = 7.4): -0.33969527
• Log P: 2.1306353
• Molar Refractivity: 70.0554 cm^3
• Polarizability: 27.608799 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%