2-{[4-(propan-2-yl)phenyl]methyl}piperazine

• ChemBase ID: 807971
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: C1(CNCCN1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CC1NCCNC1)C
• InChI: InChI=1S/C14H22N2/c1-11(2)13-5-3-12(4-6-13)9-14-10-15-7-8-16-14/h3-6,11,14-16H,7-10H2,1-2H3
• InChIKey: BTHOJVXDYUWHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 2-[(4-isopropylphenyl)methyl]piperazine
• Synonyms: 2-(4-ISOPROPYL-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6939209
• LogD (pH = 7.4): 0.63782364
• Log P: 2.5891037
• Molar Refractivity: 68.6774 cm^3
• Polarizability: 27.285574 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%