1-(2-methoxy-5-nitrophenyl)ethan-1-amine

• ChemBase ID: 263806
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: [N+](=O)(c1cc(c(cc1)OC)C(N)C)[O-]
• Canonical SMILES: COc1ccc(cc1C(N)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O3/c1-6(10)8-5-7(11(12)13)3-4-9(8)14-2/h3-6H,10H2,1-2H3
• InChIKey: HOMURKQULBNCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(2-methoxy-5-nitrophenyl)ethanamine
• Synonyms: 1-(2-methoxy-5-nitrophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD05215420
• PubChem SID: 164319716
• PubChem CID: 3584433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5600517
• LogD (pH = 7.4): -0.14319634
• Log P: 1.2979022
• Molar Refractivity: 52.7381 cm^3
• Polarizability: 19.93248 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%