tert-butyl N-(4-bromophenyl)-N-(propan-2-yl)carbamate

• ChemBase ID: 290282
• Molecular Formular: C14H20BrNO2
• Molecular Mass: 314.2181
• Monoisotopic Mass: 313.06774089
• SMILES: O=C(OC(C)(C)C)N(c1ccc(Br)cc1)C(C)C
• Canonical SMILES: CC(N(c1ccc(cc1)Br)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H20BrNO2/c1-10(2)16(13(17)18-14(3,4)5)12-8-6-11(15)7-9-12/h6-10H,1-5H3
• InChIKey: GGCWJHRAPQNBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromophenyl)-N-(propan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromophenyl)-N-isopropylcarbamate
• Synonyms: tert-Butyl (4-bromophenyl)(isopropyl)carbamate

Database IDs

• CAS Number: 1133115-32-8
• PubChem SID: 180675813
• PubChem CID: 46739377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2904086
• LogD (pH = 7.4): 4.2904086
• Log P: 4.2904086
• Molar Refractivity: 76.2563 cm^3
• Polarizability: 29.702177 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%