2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

• ChemBase ID: 287593
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: Nc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1OC
• Canonical SMILES: COc1cc(ccc1N)N1CCC(CC1)N1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O/c1-19-9-11-21(12-10-19)14-5-7-20(8-6-14)15-3-4-16(18)17(13-15)22-2/h3-4,13-14H,5-12,18H2,1-2H3
• InChIKey: WDQZQPCYVLHWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 761440-75-9
• PubChem SID: 180673124
• PubChem CID: 45789991

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.63787
• LogD (pH = 7.4): -0.6074697
• Log P: 0.96861815
• Molar Refractivity: 93.1514 cm^3
• Polarizability: 35.141457 Å^3
• Polar Surface Area: 44.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%