4-[2-(4-methylpiperazin-1-yl)ethyl]aniline

• ChemBase ID: 261856
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(CCc2ccc(N)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCc1ccc(cc1)N
• InChI: InChI=1S/C13H21N3/c1-15-8-10-16(11-9-15)7-6-12-2-4-13(14)5-3-12/h2-5H,6-11,14H2,1H3
• InChIKey: BKUWHZDNFSRARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methylpiperazin-1-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(4-methylpiperazin-1-yl)ethyl]aniline
• Synonyms: 4-[2-(4-methylpiperazin-1-yl)ethyl]aniline

Database IDs

• MDL Number: MFCD09884759
• PubChem SID: 164317766
• PubChem CID: 24255480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9042567
• LogD (pH = 7.4): -0.19245005
• Log P: 1.2214974
• Molar Refractivity: 70.1062 cm^3
• Polarizability: 26.636732 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%