tert-butyl N-[(2-benzyl-2,3-dihydro-1H-isoindol-4-yl)methyl]carbamate

• ChemBase ID: 64678
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(NC(=O)OC(C)(C)C)c1c2CN(Cc2ccc1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc2c1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)22-12-17-10-7-11-18-14-23(15-19(17)18)13-16-8-5-4-6-9-16/h4-11H,12-15H2,1-3H3,(H,22,24)
• InChIKey: KOJVASDSGCZJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-benzyl-2,3-dihydro-1H-isoindol-4-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-benzyl-1,3-dihydroisoindol-4-yl)methyl]carbamate
• Synonyms: N-Boc-(2-Benzylisoindolin-4-yl)methanamine

Database IDs

• CAS Number: 127169-00-0
• MDL Number: MFCD12963840
• PubChem SID: 162030417
• PubChem CID: 19828499

CALCULATED PROPERTIES

• Acid pKa: 14.66297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8861687
• LogD (pH = 7.4): 3.5727746
• Log P: 4.0082088
• Molar Refractivity: 101.1143 cm^3
• Polarizability: 39.195236 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%