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

• ChemBase ID: 31619
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: N1(CCN(CC1)CC)CCOc1ccc(N)cc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)N
• InChI: InChI=1S/C14H23N3O/c1-2-16-7-9-17(10-8-16)11-12-18-14-5-3-13(15)4-6-14/h3-6H,2,7-12,15H2,1H3
• InChIKey: CBIUHNVXMPGTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-ethylpiperazin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 4-[2-(4-ethylpiperazin-1-yl)ethoxy]aniline
• Synonyms: 4-[2-(4-Ethyl-piperazin-1-yl)-ethoxy]-phenylamine

Database IDs

• MDL Number: MFCD11052072
• PubChem SID: 160994926
• PubChem CID: 17607355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7696781
• LogD (pH = 7.4): 0.0951943
• Log P: 1.2092206
• Molar Refractivity: 76.0394 cm^3
• Polarizability: 29.21057 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false