[2-hydroxy-3-(4-nitrophenoxy)propyl](methyl)amine

• ChemBase ID: 264661
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: [N+](=O)(c1ccc(OCC(O)CNC)cc1)[O-]
• Canonical SMILES: CNCC(COc1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C10H14N2O4/c1-11-6-9(13)7-16-10-4-2-8(3-5-10)12(14)15/h2-5,9,11,13H,6-7H2,1H3
• InChIKey: VXKBHPFLIUMGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(4-nitrophenoxy)propyl](methyl)amine
• IUPAC Traditional name: [2-hydroxy-3-(4-nitrophenoxy)propyl](methyl)amine
• Synonyms: [2-hydroxy-3-(4-nitrophenoxy)propyl](methyl)amine

Database IDs

• MDL Number: MFCD11135129
• PubChem SID: 164320571
• PubChem CID: 15072479

CALCULATED PROPERTIES

• Acid pKa: 14.088859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4110687
• LogD (pH = 7.4): -1.3105824
• Log P: 0.7608204
• Molar Refractivity: 58.5328 cm^3
• Polarizability: 22.428701 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.784

Product Information

• Purity: 95%