1-{[4-(propan-2-yl)phenyl]methyl}piperazine

• ChemBase ID: 26843
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2ccc(cc2)C(C)C)CCNCC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCNCC1)C
• InChI: InChI=1S/C14H22N2/c1-12(2)14-5-3-13(4-6-14)11-16-9-7-15-8-10-16/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: HOBCRUDGINOFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-[(4-isopropylphenyl)methyl]piperazine
• Synonyms: 1-(4-Isopropylbenzyl)piperazine

Database IDs

• CAS Number: 23145-95-1
• MDL Number: MFCD05189157
• PubChem SID: 160990150
• PubChem CID: 2574844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.63354874
• LogD (pH = 7.4): 0.7172712
• Log P: 2.6237233
• Molar Refractivity: 69.5469 cm^3
• Polarizability: 27.364162 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 170°C
• Hydrophobicity(logP): 3.302

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%