3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride

C14H19Br2ClN6O2 — CID 118524551

IUPAC3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
SMILESCl.NCCCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H18Br2N6O2.ClH/c15-9-8-10-12(13(11(9)16)22(23)24)19-14(21(10)5-1-2-17)20-6-3-18-4-7-20;/h8,18H,1-7,17H2;1H
InChIKeyTUFXQUAMRZEKMD-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.65
Rot. Bonds5

About 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride

3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride (PubChem CID 118524551) has the molecular formula C14H19Br2ClN6O2 and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
PubChem CID118524551
Molecular FormulaC14H19Br2ClN6O2
Molecular Weight498.61 g/mol
Exact Mass495.96
IUPAC Name3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride
SMILESCl.NCCCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H18Br2N6O2.ClH/c15-9-8-10-12(13(11(9)16)22(23)24)19-14(21(10)5-1-2-17)20-6-3-18-4-7-20;/h8,18H,1-7,17H2;1H
InChIKeyTUFXQUAMRZEKMD-UHFFFAOYSA-N
XLogP2.65
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567
(3R)-1-(5,6-dibromo-4-nitro-1-propylbenzimidazol-2-yl)pyrrolidin-3-amine
CID 135144683
5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
CID 135144731
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
5,6-dibromo-1-ethyl-2-piperazin-1-yl-4-(trifluoromethyl)benzimidazole
CID 118524545
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118524536
5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
CID 135161128

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride?
The IUPAC name of 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride (CID 118524551) is 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride is Cl.NCCCn1c(N2CCNCC2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride?
The InChIKey is TUFXQUAMRZEKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N6O2.ClH/c15-9-8-10-12(13(11(9)16)22(23)24)19-14(21(10)5-1-2-17)20-6-3-18-4-7-20;/h8,18H,1-7,17H2;1H.
What are the key properties of 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride?
3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride has a molecular weight of 498.61 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 118524551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).