4-(4-benzylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 249673
• Molecular Formular: C22H25N3S
• Molecular Mass: 363.519
• Monoisotopic Mass: 363.17691882
• SMILES: N1(c2ccc(NCc3sccc3)cc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)NCc1cccs1
• InChI: InChI=1S/C22H25N3S/c1-2-5-19(6-3-1)18-24-12-14-25(15-13-24)21-10-8-20(9-11-21)23-17-22-7-4-16-26-22/h1-11,16,23H,12-15,17-18H2
• InChIKey: GKEBFAJNWNVGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)aniline
• Synonyms: [4-(4-Benzyl-piperazin-1-yl)-phenyl]-thiophen-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD04321754
• PubChem SID: 164305583
• PubChem CID: 4962581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9459852
• LogD (pH = 7.4): 3.833442
• Log P: 4.763015
• Molar Refractivity: 112.8456 cm^3
• Polarizability: 42.317738 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.908

Product Information

• Purity: 95%