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

• ChemBase ID: 287376
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: O=[N+](c1cc(C)ccc1NCCO)[O-]
• Canonical SMILES: OCCNc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3
• InChIKey: SCZQUWZLEIYDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100418-33-5
• PubChem SID: 180672907
• PubChem CID: 10130360

CALCULATED PROPERTIES

• Acid pKa: 12.518237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8593276
• LogD (pH = 7.4): 1.8593274
• Log P: 1.8593276
• Molar Refractivity: 53.9058 cm^3
• Polarizability: 19.440918 Å^3
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%