tert-butyl 4-[(3-aminophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 77015
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(CCN(CC1)Cc1cccc(c1)N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12,17H2,1-3H3
• InChIKey: VKSINZNBWVJILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-aminophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-aminophenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-aminobenzyl)piperazine-1-carboxylate; tert-Butyl 4-(3-aminobenzyl)piperazine-1-carboxylate; 4-(3-Aminobenzyl)piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 361345-40-6
• MDL Number: MFCD06658979
• PubChem SID: 162041914
• PubChem CID: 7127799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3018346
• LogD (pH = 7.4): 1.681598
• Log P: 1.8329813
• Molar Refractivity: 85.0516 cm^3
• Polarizability: 32.578537 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%