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

• ChemBase ID: 89497
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(c2ccc(cc2)C)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C17H21N3/c1-14-2-6-16(7-3-14)19-10-12-20(13-11-19)17-8-4-15(18)5-9-17/h2-9H,10-13,18H2,1H3
• InChIKey: MGGCITJJRCVQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07783034
• PubChem SID: 162076377
• PubChem CID: 12493530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.951553
• LogD (pH = 7.4): 3.4902048
• Log P: 3.504025
• Molar Refractivity: 86.7768 cm^3
• Polarizability: 31.774696 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true