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

• ChemBase ID: 293410
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: O=C(OC(C)(C)C)Cc1ccc(CCN)cc1
• Canonical SMILES: NCCc1ccc(cc1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)10-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10,15H2,1-3H3
• InChIKey: CMJIKWRJLCDJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[4-(2-aminoethyl)phenyl]acetate
• IUPAC Traditional name: tert-butyl 2-[4-(2-aminoethyl)phenyl]acetate
• Synonyms: tert-Butyl [4-(2-amino-ethyl)-phenyl]-acetate; tert-Butyl 2-(4-(2-aminoethyl)phenyl)acetate

Database IDs

• CAS Number: 124499-20-3
• MDL Number: MFCD04114528
• PubChem SID: 180678941
• PubChem CID: 14775459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78445196
• LogD (pH = 7.4): -0.077275276
• Log P: 2.2252774
• Molar Refractivity: 69.1687 cm^3
• Polarizability: 27.274864 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%