General Information of the Compound
| Compound ID |
CP0470712
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N'-(5-methyl-2-nitrophenyl)butane-1,4-diamine
Show/Hide
|
||||||||||||||||||
| Synonyms |
1,4-Butanediamine, N1-(5-methyl-2-nitrophenyl)-
AKOS018628293
BDBM50065369
CHEMBL89454
N*1*-(5-Methyl-2-nitro-phenyl)-butane-1,4-diamine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C11H17N3O2
|
||||||||||||||||||
| Molecular Weight |
223.276
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccc(c(NCCCCN)c1)[N+]([O-])=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C11H17N3O2/c1-9-4-5-11(14(15)16)10(8-9)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
ANIBJVLRYPKMKX-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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: PT01594, Nitric oxide synthase 3
Protein ID: PT01718, Nitric oxide synthase, inducible
Clinical Information about the Compound