General Information of the Compound
Compound ID
CP0858343
Compound Name
3-(2,4-Difluorophenyl)-N-methyl-3-morpholinopropan-1-amine
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Structure
Formula
C14H20F2N2O
Molecular Weight
270.323
Canonical SMILES
CNCCC(c1ccc(F)cc1F)N1CCOCC1
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InChI
InChI=1S/C14H20F2N2O/c1-17-5-4-14(18-6-8-19-9-7-18)12-3-2-11(15)10-13(12)16/h2-3,10,14,17H,4-9H2,1H3
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InChIKey
HFKOIMHFPUBUFE-UHFFFAOYSA-N
Physicochemical Property
logP
1.9476
Rotatable Bonds
5
Heavy Atom Count
19
Polar Areas
24.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 54765676
SID: 131530254
ChEMBL ID
CHEMBL3334783
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 327.9 nM
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