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

• ChemBase ID: 284408
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(CCN(CC1)C)CCOc1ccc(N)cc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccc(cc1)N
• InChI: InChI=1S/C13H21N3O/c1-15-6-8-16(9-7-15)10-11-17-13-4-2-12(14)3-5-13/h2-5H,6-11,14H2,1H3
• InChIKey: PODGLCSJCBYFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09035174
• PubChem SID: 180669939
• PubChem CID: 23008792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.975146
• LogD (pH = 7.4): -0.10039582
• Log P: 0.8524127
• Molar Refractivity: 71.2908 cm^3
• Polarizability: 27.365997 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.233

Product Information

• Purity: 95%