2,4-dimethyl-1H,2H,3H-benzo[f]isoindole hydrochloride

• ChemBase ID: 182322
• Molecular Formular: C14H16ClN
• Molecular Mass: 233.73654
• Monoisotopic Mass: 233.0971272
• SMILES: c12c(cc3c(c1C)cccc3)CN(C2)C.Cl
• Canonical SMILES: CN1Cc2c(C1)cc1c(c2C)cccc1.Cl
• InChI: InChI=1S/C14H15N.ClH/c1-10-13-6-4-3-5-11(13)7-12-8-15(2)9-14(10)12;/h3-7H,8-9H2,1-2H3;1H
• InChIKey: YNSVRGVGSFIZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1H,2H,3H-benzo[f]isoindole hydrochloride
• IUPAC Traditional name: 2,4-dimethyl-1H,3H-benzo[f]isoindole hydrochloride

Database IDs

• PubChem SID: 164238232
• PubChem CID: 52993235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6413141
• LogD (pH = 7.4): 3.0177884
• Log P: 3.168768
• Molar Refractivity: 64.6467 cm^3
• Polarizability: 26.084845 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds