3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one

C8H14BrN3O — CID 19091402

IUPAC3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one
SMILESO=C(CCNCCBr)C1=NCCN1
InChIInChI=1S/C8H14BrN3O/c9-2-4-10-3-1-7(13)8-11-5-6-12-8/h10H,1-6H2,(H,11,12)
InChIKeyGECDAFOVYNEPFO-UHFFFAOYSA-N
MW248.12 g/mol
LogP-0.07
Rot. Bonds6

About 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one

3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one (PubChem CID 19091402) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one
PubChem CID19091402
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one
SMILESO=C(CCNCCBr)C1=NCCN1
InChIInChI=1S/C8H14BrN3O/c9-2-4-10-3-1-7(13)8-11-5-6-12-8/h10H,1-6H2,(H,11,12)
InChIKeyGECDAFOVYNEPFO-UHFFFAOYSA-N
XLogP-0.07
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one?
The IUPAC name of 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one (CID 19091402) is 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one?
The canonical SMILES for 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one is O=C(CCNCCBr)C1=NCCN1.
What is the InChIKey of 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one?
The InChIKey is GECDAFOVYNEPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c9-2-4-10-3-1-7(13)8-11-5-6-12-8/h10H,1-6H2,(H,11,12).
What are the key properties of 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one?
3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one has a molecular weight of 248.12 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethylamino)-1-(4,5-dihydro-1H-imidazol-2-yl)propan-1-one is sourced from PubChem (CID 19091402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).