tert-butyl N-[2-(4-aminophenoxy)ethyl]carbamate

• ChemBase ID: 78286
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: Nc1ccc(cc1)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCOc1ccc(cc1)N
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)15-8-9-17-11-6-4-10(14)5-7-11/h4-7H,8-9,14H2,1-3H3,(H,15,16)
• InChIKey: IBXPLCWUDLAXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-aminophenoxy)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-aminophenoxy)ethyl]carbamate
• Synonyms: tert-Butyl 2-(4-aminophenoxy)ethylcarbamate; 4-{2-[(tert-Butoxycarbonyl)amino]ethoxy}aniline; tert-Butyl [2-(4-aminophenoxy)ethyl]carbamate

Database IDs

• CAS Number: 159184-15-3
• PubChem SID: 162043061
• PubChem CID: 18173954

CALCULATED PROPERTIES

• Acid pKa: 14.68396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5764309
• LogD (pH = 7.4): 1.6802617
• Log P: 1.6817622
• Molar Refractivity: 70.0444 cm^3
• Polarizability: 26.946407 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%