tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 101177
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(N1CCN(c2c(CN)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: NCc1ccccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17/h4-7H,8-12,17H2,1-3H3
• InChIKey: UINNZXQKTNAOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate

Database IDs

• CAS Number: 174855-53-9
• MDL Number: MFCD04115066
• PubChem SID: 162087515
• PubChem CID: 4961274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9688071
• LogD (pH = 7.4): 0.2911275
• Log P: 1.9543228
• Molar Refractivity: 84.7105 cm^3
• Polarizability: 32.576954 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%