2-benzyl-2,3-dihydro-1H-isoindol-5-amine

• ChemBase ID: 17046
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: c12c(CN(C1)Cc1ccccc1)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H16N2/c16-15-7-6-13-10-17(11-14(13)8-15)9-12-4-2-1-3-5-12/h1-8H,9-11,16H2
• InChIKey: APHDKXQNTZQBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2,3-dihydro-1H-isoindol-5-amine
• IUPAC Traditional name: 2-benzyl-1,3-dihydroisoindol-5-amine
• Synonyms: 2-Benzyl-2,3-dihydro-1H-isoindol-5-ylamine

Database IDs

• CAS Number: 127168-70-1
• MDL Number: MFCD07186379
• PubChem SID: 160980353
• PubChem CID: 3159244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.026864126
• LogD (pH = 7.4): 1.7987322
• Log P: 2.561417
• Molar Refractivity: 72.4683 cm^3
• Polarizability: 27.43969 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false