tert-butyl 2-[3-(aminomethyl)phenyl]acetate

• ChemBase ID: 811093
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(C(=O)OC(C)(C)C)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)8-10-5-4-6-11(7-10)9-14/h4-7H,8-9,14H2,1-3H3
• InChIKey: OVIMTIMRQGWSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[3-(aminomethyl)phenyl]acetate
• IUPAC Traditional name: tert-butyl 2-[3-(aminomethyl)phenyl]acetate
• Synonyms: (3-AMINOMETHYL-PHENYL)-ACETIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 479586-24-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0499487
• LogD (pH = 7.4): -0.10024503
• Log P: 1.9366163
• Molar Refractivity: 64.4137 cm^3
• Polarizability: 25.506248 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%