tert-butyl 4-(2-amino-1-phenylethyl)piperazine-1-carboxylate

• ChemBase ID: 76193
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(c1ccccc1)CN
• Canonical SMILES: NCC(c1ccccc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-11-9-19(10-12-20)15(13-18)14-7-5-4-6-8-14/h4-8,15H,9-13,18H2,1-3H3
• InChIKey: NOVUBWBKZLPMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-amino-1-phenylethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-amino-1-phenylethyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-amino-1-phenylethyl)piperazine-1-carboxylate; tert-Butyl 4-(2-amino-1-phenylethyl)piperazine-1-carboxylate; 4-(2-Amino-1-phenylethyl)piperazine, N1-BOC protected

Database IDs

• CAS Number: 444892-54-0
• MDL Number: MFCD01862526
• PubChem SID: 162041101
• PubChem CID: 3859047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0471194
• LogD (pH = 7.4): 0.37825933
• Log P: 1.9246906
• Molar Refractivity: 87.9712 cm^3
• Polarizability: 34.807865 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%