General Information of the Compound
Compound ID
CP0493609
Compound Name
2-[amino(methyl)amino]-1-(4-fluorophenyl)ethanol
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Structure
Formula
C9H13FN2O
Molecular Weight
184.214
Canonical SMILES
CN(N)CC(O)c1ccc(F)cc1
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InChI
InChI=1S/C9H13FN2O/c1-12(11)6-9(13)7-2-4-8(10)5-3-7/h2-5,9,13H,6,11H2,1H3
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InChIKey
IFUPYFVHWBWYTO-UHFFFAOYSA-N
Physicochemical Property
logP
0.6646
Rotatable Bonds
3
Heavy Atom Count
13
Polar Areas
49.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 46929632
SID: 99435576
ChEMBL ID
CHEMBL1241165
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: PT02562, Membrane primary amine oxidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 323.59 nM
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