2-(3-nitrophenyl)ethan-1-amine

• ChemBase ID: 796534
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: NCCc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: NCCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4-5,9H2
• InChIKey: WEPKDBHGQDETGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-nitrophenyl)ethanamine
• Synonyms: (3-Nitrobenzyl)MethylaMine

Database IDs

• CAS Number: 19499-61-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6765168
• LogD (pH = 7.4): -0.8961444
• Log P: 1.3276596
• Molar Refractivity: 45.6069 cm^3
• Polarizability: 17.322672 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%