3-[4-(2-phenylethyl)piperazin-1-yl]aniline

• ChemBase ID: 246265
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2cc(N)ccc2)CCN(CC1)CCc1ccccc1
• Canonical SMILES: Nc1cccc(c1)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3/c19-17-7-4-8-18(15-17)21-13-11-20(12-14-21)10-9-16-5-2-1-3-6-16/h1-8,15H,9-14,19H2
• InChIKey: MHZOEEZLESSTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-phenylethyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 3-[4-(2-phenylethyl)piperazin-1-yl]aniline
• Synonyms: 3-[4-(2-phenylethyl)piperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD10032998
• PubChem SID: 164302175
• PubChem CID: 28800100

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1687492
• LogD (pH = 7.4): 1.9835124
• Log P: 3.1126177
• Molar Refractivity: 90.6047 cm^3
• Polarizability: 34.02434 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.91

Product Information

• Purity: 95%