N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine

C14H19Br2N5O3 — CID 118524570

IUPACN-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(NCCOCCN)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H19Br2N5O3/c1-8(2)20-10-7-9(15)11(16)13(21(22)23)12(10)19-14(20)18-4-6-24-5-3-17/h7-8H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyVEUJBQGQVQPDMG-UHFFFAOYSA-N
MW465.15 g/mol
LogP3.44
Rot. Bonds8

About N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine

N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine (PubChem CID 118524570) has the molecular formula C14H19Br2N5O3 and a molecular weight of 465.15 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
PubChem CID118524570
Molecular FormulaC14H19Br2N5O3
Molecular Weight465.15 g/mol
Exact Mass462.99
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine
SMILESCC(C)n1c(NCCOCCN)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
InChIInChI=1S/C14H19Br2N5O3/c1-8(2)20-10-7-9(15)11(16)13(21(22)23)12(10)19-14(20)18-4-6-24-5-3-17/h7-8H,3-6,17H2,1-2H3,(H,18,19)
InChIKeyVEUJBQGQVQPDMG-UHFFFAOYSA-N
XLogP3.44
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.15
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-dibromo-N-(2-methoxycyclopentyl)-4-nitro-1-propan-2-ylbenzimidazol-2-amine
CID 152946581
5,6-dibromo-4-nitro-1-propan-2-yl-N-pyrrolidin-2-ylbenzimidazol-2-amine
CID 129174661
2,5,6-tribromo-1-(2-methylpropyl)-4-nitrobenzimidazole
CID 118528911
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
2,5-dibromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazole;2,5-dibromo-6-fluoro-1-propan-2-ylbenzimidazole
CID 159712483
N-(azepan-4-yl)-5,6-dibromo-1-(2-methylpropyl)-4-nitrobenzimidazol-2-amine;hydrochloride
CID 135144664
1,2,4-tribromo-5-nitrobenzene;1-(2,5,6-tribromo-4-nitrobenzimidazol-1-yl)propan-2-ol
CID 157181444
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine
CID 118524579

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine (CID 118524570) is N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine is CC(C)n1c(NCCOCCN)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
The InChIKey is VEUJBQGQVQPDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2N5O3/c1-8(2)20-10-7-9(15)11(16)13(21(22)23)12(10)19-14(20)18-4-6-24-5-3-17/h7-8H,3-6,17H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine?
N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine has a molecular weight of 465.15 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-amine is sourced from PubChem (CID 118524570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).