1-cyclopropyl-3-(2-methylphenyl)piperazine

• ChemBase ID: 116941
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(C2CC2)CC(c2c(C)cccc2)NCC1
• Canonical SMILES: Cc1ccccc1C1NCCN(C1)C1CC1
• InChI: InChI=1S/C14H20N2/c1-11-4-2-3-5-13(11)14-10-16(9-8-15-14)12-6-7-12/h2-5,12,14-15H,6-10H2,1H3
• InChIKey: MMXKCDKDRSLJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-cyclopropyl-3-(2-methylphenyl)piperazine
• Synonyms: 1-cyclopropyl-3-(2-methylphenyl)piperazine

Database IDs

• MDL Number: MFCD21091941
• PubChem SID: 162101888
• PubChem CID: 66523666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73008406
• LogD (pH = 7.4): 0.87486285
• Log P: 2.417467
• Molar Refractivity: 67.2787 cm^3
• Polarizability: 26.622839 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.282

Product Information

• Purity: 95+%