dimethyl[3-(4-nitrophenoxy)propyl]amine

• ChemBase ID: 800783
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C(CCOc1ccc(cc1)[N+](=O)[O-])N(C)C
• Canonical SMILES: CN(CCCOc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H16N2O3/c1-12(2)8-3-9-16-11-6-4-10(5-7-11)13(14)15/h4-7H,3,8-9H2,1-2H3
• InChIKey: LZAUJKLXJFELOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(4-nitrophenoxy)propyl]amine
• IUPAC Traditional name: dimethyl[3-(4-nitrophenoxy)propyl]amine
• Synonyms: N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine

Database IDs

• CAS Number: 91430-80-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4754353
• LogD (pH = 7.4): -0.018809572
• Log P: 1.834163
• Molar Refractivity: 61.7262 cm^3
• Polarizability: 23.605959 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: .97