tert-butyl 4-[(2-aminophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 810398
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: Nc1c(cccc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)17/h4-7H,8-12,17H2,1-3H3
• InChIKey: FQDFBMWSOVNGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-aminophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-aminophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 2-(1-BOC-PIPERAZIN-4-YL-METHYL)-ANILINE

Database IDs

• CAS Number: 885278-02-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5138858
• LogD (pH = 7.4): 1.7355839
• Log P: 1.8329813
• Molar Refractivity: 85.0516 cm^3
• Polarizability: 32.57878 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%