2-(4,5-dimethoxy-2-nitrophenyl)ethan-1-amine

• ChemBase ID: 250660
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: [N+](=O)(c1cc(c(cc1CCN)OC)OC)[O-]
• Canonical SMILES: NCCc1cc(OC)c(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C10H14N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3-4,11H2,1-2H3
• InChIKey: XRCCQNXLMRHYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethoxy-2-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine
• Synonyms: 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine

Database IDs

• CAS Number: 37852-39-4
• MDL Number: MFCD01935139
• PubChem SID: 164306570
• PubChem CID: 3457793

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9828103
• LogD (pH = 7.4): -1.1062796
• Log P: 1.0123171
• Molar Refractivity: 59.5375 cm^3
• Polarizability: 22.411022 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%