2-(benzylamino)-1-(4-nitrophenyl)ethan-1-ol

• ChemBase ID: 81749
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N(Cc1ccccc1)CC(c1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OC(c1ccc(cc1)[N+](=O)[O-])CNCc1ccccc1
• InChI: InChI=1S/C15H16N2O3/c18-15(11-16-10-12-4-2-1-3-5-12)13-6-8-14(9-7-13)17(19)20/h1-9,15-16,18H,10-11H2
• InChIKey: JDCPMOWSBPLTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-(4-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-1-(4-nitrophenyl)ethanol
• Synonyms: 2-Benzylamino-1-(4-nitrophenyl)ethanol; 2-(benzylamino)-1-(4-nitrophenyl)ethan-1-ol

Database IDs

• CAS Number: 91579-11-2
• MDL Number: MFCD00193246
• PubChem SID: 162068868
• PubChem CID: 2735476

CALCULATED PROPERTIES

• Acid pKa: 13.937864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5205229
• LogD (pH = 7.4): 0.86302793
• Log P: 2.565717
• Molar Refractivity: 77.2058 cm^3
• Polarizability: 29.438612 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%