4-[4-(2-methoxyethyl)piperazin-1-yl]aniline

• ChemBase ID: 77012
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(c2ccc(cc2)N)CCN(CCOC)CC1
• Canonical SMILES: COCCN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C13H21N3O/c1-17-11-10-15-6-8-16(9-7-15)13-4-2-12(14)3-5-13/h2-5H,6-11,14H2,1H3
• InChIKey: LZYIXSDJJBZCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyethyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(2-methoxyethyl)piperazin-1-yl]aniline
• Synonyms: 4-[4-(2-Methoxyethyl)piperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD09907333
• PubChem SID: 162041911
• PubChem CID: 21958943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6787977
• LogD (pH = 7.4): 0.411283
• Log P: 1.0525078
• Molar Refractivity: 72.2806 cm^3
• Polarizability: 26.989319 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant