tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate

• ChemBase ID: 101174
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(N1CCN(c2ccc(cc2)CNC)CC1)OC(C)(C)C
• Canonical SMILES: CNCc1ccc(cc1)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)15-7-5-14(6-8-15)13-18-4/h5-8,18H,9-13H2,1-4H3
• InChIKey: VERAVZPFPZKVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate

Database IDs

• CAS Number: 681508-91-8
• MDL Number: MFCD08060503
• PubChem SID: 162087553
• PubChem CID: 7164564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82026255
• LogD (pH = 7.4): 0.037328262
• Log P: 2.3869033
• Molar Refractivity: 89.4851 cm^3
• Polarizability: 34.418373 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%