4-[2-amino-1-(4-phenylpiperazin-1-yl)ethyl]-N,N-dimethylaniline

• ChemBase ID: 118319
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: N1(C(c2ccc(N(C)C)cc2)CN)CCN(CC1)c1ccccc1
• Canonical SMILES: NCC(c1ccc(cc1)N(C)C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N4/c1-22(2)18-10-8-17(9-11-18)20(16-21)24-14-12-23(13-15-24)19-6-4-3-5-7-19/h3-11,20H,12-16,21H2,1-2H3
• InChIKey: ONVNXQMCUULQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-(4-phenylpiperazin-1-yl)ethyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-amino-1-(4-phenylpiperazin-1-yl)ethyl]-N,N-dimethylaniline
• Synonyms: {4-[2-amino-1-(4-phenylpiperazin-1-yl)ethyl]phenyl}dimethylamine

Database IDs

• MDL Number: MFCD06015578
• PubChem SID: 162091161
• PubChem CID: 5297574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5474997
• LogD (pH = 7.4): 1.3444507
• Log P: 3.0237095
• Molar Refractivity: 103.1979 cm^3
• Polarizability: 39.311832 Å^3
• Polar Surface Area: 35.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.254

Product Information

• Purity: 95+%