2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol

C8H14BrN3O — CID 142780018

IUPAC2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol
SMILESOCCn1ccnc1CNCCBr
InChIInChI=1S/C8H14BrN3O/c9-1-2-10-7-8-11-3-4-12(8)5-6-13/h3-4,10,13H,1-2,5-7H2
InChIKeyGNBWEKBHZGEYEJ-UHFFFAOYSA-N
MW248.12 g/mol
LogP0.36
Rot. Bonds6

About 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol

2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol (PubChem CID 142780018) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol
PubChem CID142780018
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol
SMILESOCCn1ccnc1CNCCBr
InChIInChI=1S/C8H14BrN3O/c9-1-2-10-7-8-11-3-4-12(8)5-6-13/h3-4,10,13H,1-2,5-7H2
InChIKeyGNBWEKBHZGEYEJ-UHFFFAOYSA-N
XLogP0.36
TPSA50.08 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 ≤ 50.36
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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Related Compounds

2-[(1-methylimidazol-2-yl)methylamino]ethanol;dihydrochloride
CID 47000713
N'-[(1-propylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 62957721
2-[2-[2-(ethylaminomethyl)imidazol-1-yl]ethoxy]ethanol
CID 62221793
N-[[1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]propan-1-amine
CID 62223037
2-methyl-4-[2-(propylaminomethyl)imidazol-1-yl]butan-2-ol
CID 79355718
N-[(1-decylimidazol-2-yl)methyl]propan-1-amine
CID 63409141
N-[(1-hexylimidazol-2-yl)methyl]propan-1-amine
CID 62221809
N-[[1-(2-morpholin-4-ylethyl)imidazol-2-yl]methyl]propan-1-amine
CID 55048615
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
2-[1-[[(1-propylimidazol-2-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114756038
N-[[1-(2-imidazol-1-ylethyl)imidazol-2-yl]methyl]propan-1-amine
CID 62223213
2-[2-[2-(dimethylamino)ethyl]imidazol-1-yl]ethanol
CID 82559905

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol?
The IUPAC name of 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol (CID 142780018) is 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol is OCCn1ccnc1CNCCBr.
What is the InChIKey of 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol?
The InChIKey is GNBWEKBHZGEYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c9-1-2-10-7-8-11-3-4-12(8)5-6-13/h3-4,10,13H,1-2,5-7H2.
What are the key properties of 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol?
2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol has a molecular weight of 248.12 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromoethylamino)methyl]imidazol-1-yl]ethanol is sourced from PubChem (CID 142780018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).