2-(4-nitrophenyl)ethan-1-amine

• ChemBase ID: 261288
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1ccc(cc1)CCN)[O-]
• Canonical SMILES: NCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6,9H2
• InChIKey: IOXOZOPLBFXYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-nitrophenyl)ethanamine
• Synonyms: 2-(4-nitrophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD03095044
• PubChem SID: 164317198
• PubChem CID: 95153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6769797
• LogD (pH = 7.4): -0.90222013
• Log P: 1.3276596
• Molar Refractivity: 46.6111 cm^3
• Polarizability: 17.322577 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Product Information

• Purity: 95%