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

• ChemBase ID: 285146
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(c2cc(c(cc2)N)OCC)CCN(CC1)C
• Canonical SMILES: CCOc1cc(ccc1N)N1CCN(CC1)C
• InChI: InChI=1S/C13H21N3O/c1-3-17-13-10-11(4-5-12(13)14)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9,14H2,1-2H3
• InChIKey: HDSSNQFHRRRXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18605324
• PubChem SID: 180670677
• PubChem CID: 59291170

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4167873
• LogD (pH = 7.4): 0.6609409
• Log P: 1.29862
• Molar Refractivity: 72.4489 cm^3
• Polarizability: 26.973549 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%