1-(3,4-dimethylphenyl)-3-methylpiperazine

• ChemBase ID: 283274
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2cc(c(cc2)C)C)CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H20N2/c1-10-4-5-13(8-11(10)2)15-7-6-14-12(3)9-15/h4-5,8,12,14H,6-7,9H2,1-3H3
• InChIKey: BWMPEXYPBJMTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-3-methylpiperazine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-3-methylpiperazine
• Synonyms: 1-(3,4-dimethylphenyl)-3-methylpiperazine

Database IDs

• MDL Number: MFCD06804067
• PubChem SID: 180668805
• PubChem CID: 20099360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.058231372
• LogD (pH = 7.4): 1.3990391
• Log P: 2.988779
• Molar Refractivity: 65.7432 cm^3
• Polarizability: 25.03642 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.051

Product Information

• Purity: 95%