(2S)-1-benzyl-2-(propan-2-yl)piperazine

• ChemBase ID: 799809
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: [C@@H]1(CNCCN1Cc1ccccc1)C(C)C
• Canonical SMILES: CC([C@H]1CNCCN1Cc1ccccc1)C
• InChI: InChI=1S/C14H22N2/c1-12(2)14-10-15-8-9-16(14)11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-/m1/s1
• InChIKey: YXLPJNMJKHDTFJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-benzyl-2-(propan-2-yl)piperazine
• IUPAC Traditional name: (2S)-1-benzyl-2-isopropylpiperazine
• Synonyms: (S)-1-benzyl-2-isopropylpiperazine

Database IDs

• CAS Number: 220663-44-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9715594
• LogD (pH = 7.4): 0.29491392
• Log P: 2.6827846
• Molar Refractivity: 68.7705 cm^3
• Polarizability: 27.447319 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%