N-ETHYL-4-(4-PHENOXYPHENOXY)BUTAN-1-AMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key PKVZYEBWVBEQTL-UHFFFAOYSA-N
Smiles CCNCCCCOc1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C18H23NO2/c1-2-19-14-6-7-15-20-16-10-12-18(13-11-16)21-17-8-4-3-5-9-17/h3-5,8-13,19H,2,6-7,14-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23NO2
Molecular Weight 285.38
AlogP 3.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 30.49
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Culex pipiens
- 43.65 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271820
PubChem 14562509
CONTENTS