2-benzyl-5-methoxy-2,3-dihydro-1H-isoindole

• ChemBase ID: 292668
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: C(c1ccccc1)N1Cc2ccc(cc2C1)OC
• Canonical SMILES: COc1ccc2c(c1)CN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H17NO/c1-18-16-8-7-14-11-17(12-15(14)9-16)10-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
• InChIKey: IXVDZZDUTXTHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-methoxy-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-benzyl-5-methoxy-1,3-dihydroisoindole
• Synonyms: 2-Benzyl-5-methoxyisoindoline

Database IDs

• CAS Number: 127168-89-2
• PubChem SID: 180678199
• PubChem CID: 15167899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2985219
• LogD (pH = 7.4): 2.9108126
• Log P: 3.2326717
• Molar Refractivity: 74.2311 cm^3
• Polarizability: 28.79933 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%