4-[4-(2-methylphenyl)piperazin-1-yl]aniline

• ChemBase ID: 89495
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(c2c(cccc2)C)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H21N3/c1-14-4-2-3-5-17(14)20-12-10-19(11-13-20)16-8-6-15(18)7-9-16/h2-9H,10-13,18H2,1H3
• InChIKey: QMRXGABSCRIFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(2-methylphenyl)piperazin-1-yl]aniline
• Synonyms: 1-(4-Aminophenyl)-4-(2-methylphenyl)piperazine

Database IDs

• MDL Number: MFCD07783033
• PubChem SID: 162076375
• PubChem CID: 12493531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9558733
• LogD (pH = 7.4): 3.490331
• Log P: 3.504025
• Molar Refractivity: 86.7768 cm^3
• Polarizability: 31.775644 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true