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

• ChemBase ID: 125232
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: [O-][N+](=O)c1cc(OC)c(cc1OC)CC(N)C
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1CC(N)C)OC
• InChI: InChI=1S/C11H16N2O4/c1-7(12)4-8-5-11(17-3)9(13(14)15)6-10(8)16-2/h5-7H,4,12H2,1-3H3
• InChIKey: JQJRESSXOVAECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxy-4-nitrophenyl)propan-2-amine
• IUPAC Traditional name: 2,5-dimeo-4-NO2-amphetamine
• Synonyms: 2,5-Dimethoxy-4-nitroamphetamine

Database IDs

• CAS Number: 67460-68-8
• PubChem SID: 162219582
• PubChem CID: 105432
• CHEMBL: 8301
• Chemspider ID: 95083
• Wikipedia Title: 2,5-Dimethoxy-4-nitroamphetamine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5830662
• LogD (pH = 7.4): -0.90949404
• Log P: 1.4288921
• Molar Refractivity: 63.9563 cm^3
• Polarizability: 24.241028 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-207 °C hydrochloride; 231-232 °C (R)-Isomer