(2-benzyl-2,3-dihydro-1H-isoindol-4-yl)methanamine

• ChemBase ID: 293834
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: NCc1cccc2c1CN(Cc1ccccc1)C2
• Canonical SMILES: NCc1cccc2c1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H18N2/c17-9-14-7-4-8-15-11-18(12-16(14)15)10-13-5-2-1-3-6-13/h1-8H,9-12,17H2
• InChIKey: UXAZXMXGESTEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-benzyl-2,3-dihydro-1H-isoindol-4-yl)methanamine
• IUPAC Traditional name: (2-benzyl-1,3-dihydroisoindol-4-yl)methanamine
• Synonyms: (2-Benzylisoindolin-4-yl)methanamine

Database IDs

• CAS Number: 127169-00-0
• MDL Number: MFCD12963840
• PubChem SID: 180679365
• PubChem CID: 19828488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8028226
• LogD (pH = 7.4): -0.04430818
• Log P: 2.5161114
• Molar Refractivity: 76.2413 cm^3
• Polarizability: 29.68964 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%