1-[(2,4-dimethylphenyl)methyl]piperazine

• ChemBase ID: 239715
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: c1(c(cc(cc1)C)C)CN1CCNCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCNCC1
• InChI: InChI=1S/C13H20N2/c1-11-3-4-13(12(2)9-11)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
• InChIKey: AXSRHKKUUHRHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,4-dimethylphenyl)methyl]piperazine
• Synonyms: 1-[(2,4-dimethylphenyl)methyl]piperazine

Database IDs

• MDL Number: MFCD05189148
• PubChem SID: 164295625
• PubChem CID: 4359159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91175973
• LogD (pH = 7.4): 0.44519693
• Log P: 2.405557
• Molar Refractivity: 65.4385 cm^3
• Polarizability: 25.437988 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%