2-[methyl(4-nitrophenyl)amino]ethan-1-ol

• ChemBase ID: 264139
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: [N+](=O)(c1ccc(N(CCO)C)cc1)[O-]
• Canonical SMILES: OCCN(c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O3/c1-10(6-7-12)8-2-4-9(5-3-8)11(13)14/h2-5,12H,6-7H2,1H3
• InChIKey: BWUZCAZXFREZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(4-nitrophenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(4-nitrophenyl)amino]ethanol
• Synonyms: 2-[methyl(4-nitrophenyl)amino]ethan-1-ol

Database IDs

• MDL Number: MFCD00156604
• PubChem SID: 164320049
• PubChem CID: 4547077

CALCULATED PROPERTIES

• Acid pKa: 15.579821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3311718
• LogD (pH = 7.4): 1.3311719
• Log P: 1.3311719
• Molar Refractivity: 54.1036 cm^3
• Polarizability: 19.511553 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%