2-(4-benzylpiperazin-1-yl)-5-methylaniline

• ChemBase ID: 47695
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2c(cc(cc2)C)N)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)N)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3/c1-15-7-8-18(17(19)13-15)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14,19H2,1H3
• InChIKey: KYQLPYZHUVVMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-5-methylaniline
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-5-methylaniline
• Synonyms: 2-(4-Benzyl-1-piperazinyl)-5-methylphenylamine

Database IDs

• MDL Number: MFCD13561454
• PubChem SID: 162052458
• PubChem CID: 17605659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7427212
• LogD (pH = 7.4): 2.5220354
• Log P: 3.3373778
• Molar Refractivity: 90.8909 cm^3
• Polarizability: 34.02059 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false