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

• ChemBase ID: 65009
• Molecular Formular: C15H17ClN2
• Molecular Mass: 260.76188
• Monoisotopic Mass: 260.10802623
• SMILES: c1cc(cc2c1CN(C2)Cc1ccccc1)N.Cl
• Canonical SMILES: Nc1ccc2c(c1)CN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H16N2.ClH/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;1H
• InChIKey: IFRFKKYENZQFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2,3-dihydro-1H-isoindol-5-amine hydrochloride
• IUPAC Traditional name: 2-benzyl-1,3-dihydroisoindol-5-amine hydrochloride
• Synonyms: 2-Benzylisoindolin-5-amine hydrochloride; 2-Benzylisoindolin-5-amine hydrochloride

Database IDs

• CAS Number: 1187830-69-8
• MDL Number: MFCD12400789
• PubChem SID: 162030748
• PubChem CID: 56776980

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

Product Information

• Purity: 95%; 95+%