tert-butyl 4-[2-(3-aminophenoxy)ethyl]piperazine-1-carboxylate

• ChemBase ID: 44736
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(N)ccc1)OC(C)(C)C
• Canonical SMILES: Nc1cccc(c1)OCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)20-9-7-19(8-10-20)11-12-22-15-6-4-5-14(18)13-15/h4-6,13H,7-12,18H2,1-3H3
• InChIKey: MLXGEAQWQODNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(3-aminophenoxy)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(3-aminophenoxy)ethyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[2-(3-aminophenoxy)ethyl]tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD11841042
• PubChem SID: 162049499
• PubChem CID: 36995586

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5826086
• LogD (pH = 7.4): 1.6839056
• Log P: 1.7525579
• Molar Refractivity: 90.9912 cm^3
• Polarizability: 35.10567 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%