tert-butyl 3-[4-(2-aminoethyl)phenyl]propanoate

• ChemBase ID: 812936
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: C(=O)(CCc1ccc(cc1)CCN)OC(C)(C)C
• Canonical SMILES: NCCc1ccc(cc1)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H23NO2/c1-15(2,3)18-14(17)9-8-12-4-6-13(7-5-12)10-11-16/h4-7H,8-11,16H2,1-3H3
• InChIKey: AREBZMHRZKQVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[4-(2-aminoethyl)phenyl]propanoate
• IUPAC Traditional name: tert-butyl 3-[4-(2-aminoethyl)phenyl]propanoate
• Synonyms: TERT-BUTYL 3-[4-(2-AMINO-ETHYL)-PHENYL]-PROPIONATE

Database IDs

• CAS Number: 120225-79-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33990416
• LogD (pH = 7.4): 0.3669704
• Log P: 2.669846
• Molar Refractivity: 73.7697 cm^3
• Polarizability: 29.120596 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%