chempirical

N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine

C17H19N3O5CAS 115287-37-1345.36 g/mol

Open in Covalent MOL file
NON+OO−N+OO−
EtherNitroTertiary amine

Properties

Molecular formula
C17H19N3O5
Molar mass
345.36 g/mol
Exact mass
345.1325 Da
Melting point
74 °C
logP
3.06Crippen estimate
Polar surface area
98.8 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
9

Identifiers

CAS number
115287-37-1
SMILES
CN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIKey
BDCVRCLAXLOSLH-UHFFFAOYSA-N
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

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Names and synonyms

1 names
  • Benzeneethanamine, N-methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]-

Work with N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Butoxy-4-nitrobenzene7244-78-255 % similar 1-(2-Bromoethoxy)-4-nitrobenzene13288-06-753 % similar 2-(4-Nitrophenoxy)ethanol16365-27-853 % similar 1-(2-Chloroethoxy)-4-nitrobenzene3383-72-053 % similar Dofetilide115256-11-652 % similar 5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine85583-54-652 % similar (4-Nitrophenoxy)acetic acid1798-11-447 % similar 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine74852-61-246 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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