2-{[5-(3-methylpiperazin-1-yl)-2-nitrophenyl]amino}ethan-1-ol

• ChemBase ID: 311196
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: [N+](=O)(c1c(cc(N2CC(NCC2)C)cc1)NCCO)[O-]
• Canonical SMILES: OCCNc1cc(ccc1[N+](=O)[O-])N1CCNC(C1)C
• InChI: InChI=1S/C13H20N4O3/c1-10-9-16(6-4-14-10)11-2-3-13(17(19)20)12(8-11)15-5-7-18/h2-3,8,10,14-15,18H,4-7,9H2,1H3
• InChIKey: LWKATNRNJGJLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(3-methylpiperazin-1-yl)-2-nitrophenyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[5-(3-methylpiperazin-1-yl)-2-nitrophenyl]amino}ethanol
• Synonyms: 2-{[5-(3-methylpiperazin-1-yl)-2-nitrophenyl]amino}ethanol

Database IDs

• CAS Number: 330177-51-0
• MDL Number: MFCD01446118

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.685089
• LogD (pH = 7.4): -0.18681468
• Log P: 1.3345966
• Molar Refractivity: 78.4674 cm^3
• Polarizability: 28.810879 Å^3
• Polar Surface Area: 90.67 Å^2