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

• ChemBase ID: 799285
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)NC
• Canonical SMILES: CNc1ccc(cc1)CN1CCN(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)13-14-5-7-15(18-4)8-6-14/h5-8,18H,9-13H2,1-4H3
• InChIKey: MTOIRMODEODTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 954240-26-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6751296
• LogD (pH = 7.4): 2.0055637
• Log P: 2.1346855
• Molar Refractivity: 90.545 cm^3
• Polarizability: 34.419495 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%