1,3-dimethyl-2,3-dihydro-1H-isoindole

• ChemBase ID: 235497
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: N1C(c2c(C1C)cccc2)C
• Canonical SMILES: CC1NC(c2c1cccc2)C
• InChI: InChI=1S/C10H13N/c1-7-9-5-3-4-6-10(9)8(2)11-7/h3-8,11H,1-2H3
• InChIKey: VNGGVSXGSNMCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 1,3-dimethyl-2,3-dihydro-1H-isoindole
• Synonyms: 1,3-dimethyl-2,3-dihydro-1H-isoindole

Database IDs

• MDL Number: MFCD19219846
• PubChem SID: 164291407
• PubChem CID: 14491725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0729082
• LogD (pH = 7.4): -0.07377377
• Log P: 2.115972
• Molar Refractivity: 46.6982 cm^3
• Polarizability: 18.537987 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%