methyl[2-(4-nitrophenoxy)(2H4)ethyl][2-(4-nitrophenyl)ethyl]amine

• ChemBase ID: 174083
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c1c(ccc(c1)OCCN(CCc1ccc(cc1)[N+](=O)[O-])C)[N+](=O)[O-]
• Canonical SMILES: CN(CCc1ccc(cc1)[N+](=O)[O-])CCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3
• InChIKey: BDCVRCLAXLOSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-nitrophenoxy)(^2H₄)ethyl][2-(4-nitrophenyl)ethyl]amine
• IUPAC Traditional name: methyl[2-(4-nitrophenoxy)(^2H₄)ethyl][2-(4-nitrophenyl)ethyl]amine
• Synonyms: N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl-d4-benzeneethanamine; Methyl-(4-nitrophenylethyl)-4-(nitrophenoxyethyl)amine-d4

Database IDs

• PubChem SID: 164229993
• PubChem CID: 45039856

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7032095
• LogD (pH = 7.4): 2.4090781
• Log P: 3.7273219
• Molar Refractivity: 94.5573 cm^3
• Polarizability: 35.01152 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid