tert-butyl 4-{2-[(aminomethyl)amino]ethyl}benzoate

• ChemBase ID: 810403
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: N(CCc1ccc(cc1)C(=O)OC(C)(C)C)CN
• Canonical SMILES: NCNCCc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)12-6-4-11(5-7-12)8-9-16-10-15/h4-7,16H,8-10,15H2,1-3H3
• InChIKey: JBJDTPIPPYKWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{2-[(aminomethyl)amino]ethyl}benzoate
• IUPAC Traditional name: tert-butyl 4-{2-[(aminomethyl)amino]ethyl}benzoate
• Synonyms: 4-BOC-AMINOMETHYLPHENETHYLAMINE

Database IDs

• CAS Number: 187283-19-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9536958
• LogD (pH = 7.4): 1.1893687
• Log P: 2.1908095
• Molar Refractivity: 72.6512 cm^3
• Polarizability: 28.773283 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%