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

• ChemBase ID: 41189
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(N1CCN(c2ccc(cc2)CN)CC1)OC(C)(C)C
• Canonical SMILES: NCc1ccc(cc1)N1CCN(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)14-6-4-13(12-17)5-7-14/h4-7H,8-12,17H2,1-3H3
• InChIKey: TTXMFUXVXBAVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[4-(aminomethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[4-(aminomethyl)phenyl]piperazine-1-carboxylate; 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzylamine; 4-[(Aminomethyl)phenyl]piperazine, N1-BOC protected 90%

Database IDs

• CAS Number: 852180-47-3
• MDL Number: MFCD03791213
• PubChem SID: 162045952
• PubChem CID: 2763841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0462137
• LogD (pH = 7.4): -0.2088971
• Log P: 1.9543228
• Molar Refractivity: 84.7105 cm^3
• Polarizability: 32.57668 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87°C; 95 - 96 °C; 95-96°C

Safety Information

• Storage Warning: Corrosive/Toxic; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 90%; 98%