chempirical

Diclofensine

C17H17Cl2NOCAS 67165-56-4322.23 g/mol

Open in Covalent MOL file
ONClCl
Aryl halideEtherTertiary amine

Properties

Molecular formula
C17H17Cl2NO
Molar mass
322.23 g/mol
Exact mass
321.0687 Da
logP
4.58Crippen estimate
Polar surface area
12.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
67165-56-4
SMILES
COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey
ZJDCGVDEEHWEIG-UHFFFAOYSA-N
InChI
InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-
  • Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-, (±)-
  • 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline
  • Ro 8-4650

Work with Diclofensine

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

1,2-Dichloro-4-methoxybenzene36404-30-547 % similar 2-Chloro-5-methoxyphenol18113-04-740 % similar 1-Chloro-4-methoxy-2-methylbenzene13334-71-938 % similar 1-Chloro-2,4-dimethoxybenzene7051-13-038 % similar 2-Chloro-5-methoxybenzenamine2401-24-338 % similar 4-Chloro-3-(trifluoromethyl)anisole400-73-737 % similar 3-Bromo-4-chloroanisole2732-80-137 % similar 1-Chloro-2-fluoro-4-methoxybenzene501-29-137 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook