4-{[4-(3-methylphenyl)piperazin-1-yl]methyl}aniline

• ChemBase ID: 257132
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2cc(ccc2)C)CCN(Cc2ccc(N)cc2)CC1
• Canonical SMILES: Nc1ccc(cc1)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3/c1-15-3-2-4-18(13-15)21-11-9-20(10-12-21)14-16-5-7-17(19)8-6-16/h2-8,13H,9-12,14,19H2,1H3
• InChIKey: KHQHXBNAKCNBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-methylphenyl)piperazin-1-yl]methyl}aniline
• IUPAC Traditional name: 4-{[4-(3-methylphenyl)piperazin-1-yl]methyl}aniline
• Synonyms: 4-{[4-(3-methylphenyl)piperazin-1-yl]methyl}aniline

Database IDs

• MDL Number: MFCD09816235
• PubChem SID: 164313042
• PubChem CID: 20118761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6735325
• LogD (pH = 7.4): 2.4521036
• Log P: 3.3373778
• Molar Refractivity: 90.8909 cm^3
• Polarizability: 34.021065 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%