tert-butyl N-benzyl-N-(4-iodobutyl)carbamate

• ChemBase ID: 307120
• Molecular Formular: C16H24INO2
• Molecular Mass: 389.27173
• Monoisotopic Mass: 389.08517701
• SMILES: C(=O)(N(Cc1ccccc1)CCCCI)OC(C)(C)C
• Canonical SMILES: ICCCCN(C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C16H24INO2/c1-16(2,3)20-15(19)18(12-8-7-11-17)13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: XODUGXDTYDHWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-benzyl-N-(4-iodobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-benzyl-N-(4-iodobutyl)carbamate
• Synonyms: tert-butyl benzyl(4-iodobutyl)carbamate

Database IDs

• CAS Number: 400045-79-6
• MDL Number: MFCD08059841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.672373
• LogD (pH = 7.4): 4.672373
• Log P: 4.672373
• Molar Refractivity: 91.3866 cm^3
• Polarizability: 35.526527 Å^3
• Polar Surface Area: 29.54 Å^2