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

• ChemBase ID: 65845
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(cc(ccc1N)N1CCN(CC1)C)OC
• Canonical SMILES: COc1cc(ccc1N)N1CCN(CC1)C
• InChI: InChI=1S/C12H19N3O/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2/h3-4,9H,5-8,13H2,1-2H3
• InChIKey: LUYPGLRYFIVYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122833-04-9
• MDL Number: MFCD11848954
• PubChem SID: 162031584
• PubChem CID: 20136253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7761179
• LogD (pH = 7.4): 0.30315328
• Log P: 0.94181204
• Molar Refractivity: 67.7003 cm^3
• Polarizability: 25.130587 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%