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

• ChemBase ID: 77008
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2ccc(cc2)N)CCN(CCc2ccccc2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3/c19-17-6-8-18(9-7-17)21-14-12-20(13-15-21)11-10-16-4-2-1-3-5-16/h1-9H,10-15,19H2
• InChIKey: FEFYCXTXTLNRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08165779
• PubChem SID: 162041907
• PubChem CID: 9161593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14504072
• LogD (pH = 7.4): 1.9480816
• Log P: 3.1126177
• Molar Refractivity: 90.6047 cm^3
• Polarizability: 34.022816 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant