tert-butyl 4-(aminomethyl)benzoate

• ChemBase ID: 283970
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(OC(C)(C)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3
• InChIKey: YCEJUWBZSJVVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)benzoate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)benzoate
• Synonyms: tert-butyl 4-(aminomethyl)benzoate

Database IDs

• MDL Number: MFCD04973451
• PubChem SID: 180669501
• PubChem CID: 14514888

CALCULATED PROPERTIES

• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81228215
• LogD (pH = 7.4): 0.2552004
• Log P: 2.1564507
• Molar Refractivity: 60.3623 cm^3
• Polarizability: 23.635582 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%