4-{4-[4-(propan-2-yl)phenyl]piperazin-1-yl}aniline

• ChemBase ID: 89504
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: N1(c2ccc(cc2)C(C)C)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H25N3/c1-15(2)16-3-7-18(8-4-16)21-11-13-22(14-12-21)19-9-5-17(20)6-10-19/h3-10,15H,11-14,20H2,1-2H3
• InChIKey: YJKXDLWIOXBSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(propan-2-yl)phenyl]piperazin-1-yl}aniline
• IUPAC Traditional name: 4-[4-(4-isopropylphenyl)piperazin-1-yl]aniline
• Synonyms: 1-(4-Aminophenyl)-4-(4-isopropylphenyl)piperazine

Database IDs

• MDL Number: MFCD07783039
• PubChem SID: 162076384
• PubChem CID: 26966900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6862512
• LogD (pH = 7.4): 4.221891
• Log P: 4.235613
• Molar Refractivity: 95.9264 cm^3
• Polarizability: 35.46541 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true