tert-butyl N-[2-(2-bromophenyl)propan-2-yl]carbamate

• ChemBase ID: 90672
• Molecular Formular: C14H20BrNO2
• Molecular Mass: 314.2181
• Monoisotopic Mass: 313.06774089
• SMILES: Brc1c(cccc1)C(NC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(NC(c1ccccc1Br)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H20BrNO2/c1-13(2,3)18-12(17)16-14(4,5)10-8-6-7-9-11(10)15/h6-9H,1-5H3,(H,16,17)
• InChIKey: BJONNZPKPGMVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(2-bromophenyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(2-bromophenyl)propan-2-yl]carbamate
• Synonyms: 2-(2-Bromophenyl)propan-2-amine, N-BOC protected; tert-Butyl [2-(2-bromophenyl)prop-2-yl]carbamate; 2-Bromo-alpha,alpha-dimethylbenzylamine, N-BOC protected

Database IDs

• PubChem SID: 162104837
• PubChem CID: 53256950

CALCULATED PROPERTIES

• Acid pKa: 13.393805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.057016
• LogD (pH = 7.4): 4.0570154
• Log P: 4.057016
• Molar Refractivity: 76.0842 cm^3
• Polarizability: 29.713518 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive