1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine

C12H17BrN4 — CID 102547616

IUPAC1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine
SMILESNCCCCC(N)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H17BrN4/c13-8-4-5-10-11(7-8)17-12(16-10)9(15)3-1-2-6-14/h4-5,7,9H,1-3,6,14-15H2,(H,16,17)
InChIKeyOVGWVLLZWALSRM-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.45
Rot. Bonds5

About 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine

1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine (PubChem CID 102547616) has the molecular formula C12H17BrN4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine.

Molecular Properties

Compound Name1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine
PubChem CID102547616
Molecular FormulaC12H17BrN4
Molecular Weight297.20 g/mol
Exact Mass296.06
IUPAC Name1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine
SMILESNCCCCC(N)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C12H17BrN4/c13-8-4-5-10-11(7-8)17-12(16-10)9(15)3-1-2-6-14/h4-5,7,9H,1-3,6,14-15H2,(H,16,17)
InChIKeyOVGWVLLZWALSRM-UHFFFAOYSA-N
XLogP2.45
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine?
The IUPAC name of 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine (CID 102547616) is 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine.
What is the SMILES notation for 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine?
The canonical SMILES for 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine is NCCCCC(N)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine?
The InChIKey is OVGWVLLZWALSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4/c13-8-4-5-10-11(7-8)17-12(16-10)9(15)3-1-2-6-14/h4-5,7,9H,1-3,6,14-15H2,(H,16,17).
What are the key properties of 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine?
1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine has a molecular weight of 297.20 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,5-diamine is sourced from PubChem (CID 102547616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).