General Information of the Compound
Compound ID
CP0645891
Compound Name
1-(Benzylamino)ethaniminium bromide
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Synonyms
(1E)-N'-Benzylethanimidamide--hydrogen bromide (1/1)
1-(Benzylamino)ethaniminium bromide
186545-76-6
1916AH
AKOS025294782
C9H12N2.HBr
CHEMBL462334
CTK8E6104
DTXSID10649404
J-011977
MolPort-009-019-600
N-Benzylacetamidine Hydrobromide
N-benzylacetimidamide hydrobromide
RT-023317
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Structure
Formula
C9H13BrN2
Molecular Weight
229.121
Canonical SMILES
Br.CC(=N)NCc1ccccc1
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InChI
InChI=1S/C9H12N2.BrH/c1-8(10)11-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H2,10,11);1H
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InChIKey
RUQJDXJQOUUQHG-UHFFFAOYSA-N
Physicochemical Property
logP
2.35127
Rotatable Bonds
2
Heavy Atom Count
12
Polar Areas
35.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Complexity
12

"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: 25231659
SID: 57583610
ChEMBL ID
CHEMBL462334
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: PT01472, Nitric oxide synthase, inducible
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-benzylacetimidamide hydrobromide )
Drug Name N-benzylacetimidamide hydrobromide
Target(s)
Nitric-oxide synthase inducible (NOS2)
 Target Info 
Inhibitor