tert-butyl N-[2-(3-bromophenyl)ethyl]carbamate

• ChemBase ID: 815447
• Molecular Formular: C13H18BrNO2
• Molecular Mass: 300.19152
• Monoisotopic Mass: 299.05209082
• SMILES: N(C(=O)OC(C)(C)C)CCc1cc(ccc1)Br
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1cccc(c1)Br
• InChI: InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3,(H,15,16)
• InChIKey: TVNPKEKBYKTLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-bromophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-bromophenyl)ethyl]carbamate
• Synonyms: tert-butyl 3-bromophenethylcarbamate

Database IDs

• CAS Number: 153732-25-3

CALCULATED PROPERTIES

• Acid pKa: 14.665429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6485255
• LogD (pH = 7.4): 3.6485255
• Log P: 3.6485255
• Molar Refractivity: 71.7822 cm^3
• Polarizability: 27.8913 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%