2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone

C14H24BrN3O — CID 71319813

IUPAC2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone
SMILESCCCCCCCCCNc1ncc(C(=O)CBr)[nH]1
InChIInChI=1S/C14H24BrN3O/c1-2-3-4-5-6-7-8-9-16-14-17-11-12(18-14)13(19)10-15/h11H,2-10H2,1H3,(H2,16,17,18)
InChIKeyRETINKNWMVAPAM-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.15
Rot. Bonds11

About 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone

2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone (PubChem CID 71319813) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone
PubChem CID71319813
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone
SMILESCCCCCCCCCNc1ncc(C(=O)CBr)[nH]1
InChIInChI=1S/C14H24BrN3O/c1-2-3-4-5-6-7-8-9-16-14-17-11-12(18-14)13(19)10-15/h11H,2-10H2,1H3,(H2,16,17,18)
InChIKeyRETINKNWMVAPAM-UHFFFAOYSA-N
XLogP4.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone (CID 71319813) is 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone is CCCCCCCCCNc1ncc(C(=O)CBr)[nH]1.
What is the InChIKey of 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone?
The InChIKey is RETINKNWMVAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-2-3-4-5-6-7-8-9-16-14-17-11-12(18-14)13(19)10-15/h11H,2-10H2,1H3,(H2,16,17,18).
What are the key properties of 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone?
2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone has a molecular weight of 330.27 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(nonylamino)-1H-imidazol-5-yl]ethanone is sourced from PubChem (CID 71319813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).