General Information of the Compound
Compound ID
CP0479553
Compound Name
(1R,2S)-2-[amino(methyl)amino]-1-phenylpropan-1-ol
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Structure
Formula
C10H16N2O
Molecular Weight
180.251
Canonical SMILES
C[C@@H]([C@H](O)c1ccccc1)N(C)N
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InChI
InChI=1S/C10H16N2O/c1-8(12(2)11)10(13)9-6-4-3-5-7-9/h3-8,10,13H,11H2,1-2H3/t8-,10-/m0/s1
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InChIKey
UDOPVWKLUOHIID-WPRPVWTQSA-N
Physicochemical Property
logP
0.914
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: 12776702
SID: 99435680
ChEMBL ID
CHEMBL1241262
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 = 346.74 nM
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