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

• ChemBase ID: 89499
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(c2ccc(cc2)OC)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C17H21N3O/c1-21-17-8-6-16(7-9-17)20-12-10-19(11-13-20)15-4-2-14(18)3-5-15/h2-9H,10-13,18H2,1H3
• InChIKey: VXEGSRKPIUDPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]aniline
• Synonyms: 1-(4-Aminophenyl)-4-(4-methoxyphenyl)piperazine; 4-[4-(4-Methoxyphenyl)piperazin-1-yl]aniline; 4-[4-(4-Methoxyphenyl)-1-piperazinyl]benzenamine; 4-[4-(4-Methyloxy-phenyl)-piperazin-1-yl]-phenylamine

Database IDs

• CAS Number: 74852-62-3
• MDL Number: MFCD02071496
• PubChem SID: 162076379
• PubChem CID: 154406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.284842
• LogD (pH = 7.4): 2.819362
• Log P: 2.8329322
• Molar Refractivity: 88.1988 cm^3
• Polarizability: 32.50375 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Purple Solid

Safety Information

• Storage Warning: Irritant