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

• ChemBase ID: 47877
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2cc(c(cc2)N)C)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cc(ccc1N)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3/c1-15-13-17(7-8-18(15)19)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14,19H2,1H3
• InChIKey: FPOQNYSKBIUUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561479
• PubChem SID: 162052640
• PubChem CID: 43384871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32929695
• LogD (pH = 7.4): 2.3765142
• Log P: 3.3373778
• Molar Refractivity: 90.8909 cm^3
• Polarizability: 34.019814 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