tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate

• ChemBase ID: 812937
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: O(C(=O)COc1ccc(cc1)CCN)C(C)(C)C
• Canonical SMILES: NCCc1ccc(cc1)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-14(2,3)18-13(16)10-17-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10,15H2,1-3H3
• InChIKey: YUDXZCVRFJCEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
• IUPAC Traditional name: tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
• Synonyms: TERT-BUTYL [4-(2-AMINO-ETHYL)-PHENOXY]-ACETATE

Database IDs

• CAS Number: 124499-19-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1032678
• LogD (pH = 7.4): -0.41655856
• Log P: 1.9078412
• Molar Refractivity: 70.4089 cm^3
• Polarizability: 27.947327 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%