(2S)-1-benzyl-2-(2-methylpropyl)piperazine

• ChemBase ID: 799811
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: [C@@H]1(CNCCN1Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1CNCCN1Cc1ccccc1)C
• InChI: InChI=1S/C15H24N2/c1-13(2)10-15-11-16-8-9-17(15)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-/m0/s1
• InChIKey: JCSNNVKKAGOQHM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-benzyl-2-(2-methylpropyl)piperazine
• IUPAC Traditional name: (2S)-1-benzyl-2-(2-methylpropyl)piperazine
• Synonyms: (S)-1-benzyl-2-isobutylpiperazine

Database IDs

• CAS Number: 78551-90-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5821795
• LogD (pH = 7.4): 0.6828693
• Log P: 3.0493994
• Molar Refractivity: 73.4485 cm^3
• Polarizability: 29.294323 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%