N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine

C12H16N4O3 — CID 61317099

IUPACN-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc([N+](=O)[O-])o1)c1nccn1CC
InChIInChI=1S/C12H16N4O3/c1-3-13-11(12-14-7-8-15(12)4-2)9-5-6-10(19-9)16(17)18/h5-8,11,13H,3-4H2,1-2H3
InChIKeyYMKCVIYNGPUEKR-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.10
Rot. Bonds6

About N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine

N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine (PubChem CID 61317099) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
PubChem CID61317099
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc([N+](=O)[O-])o1)c1nccn1CC
InChIInChI=1S/C12H16N4O3/c1-3-13-11(12-14-7-8-15(12)4-2)9-5-6-10(19-9)16(17)18/h5-8,11,13H,3-4H2,1-2H3
InChIKeyYMKCVIYNGPUEKR-UHFFFAOYSA-N
XLogP2.10
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclopenten-1-yl-(5-nitrofuran-2-yl)methyl]ethanamine
CID 62080364
N-[(2-chlorofuran-3-yl)-(1-ethylimidazol-2-yl)methyl]ethanamine
CID 106689411
4-[ethylamino-(1-ethylimidazol-2-yl)methyl]-N,N-dimethylaniline
CID 105149884
N-[1,3-dihydro-2-benzofuran-5-yl-(5-nitrofuran-2-yl)methyl]ethanamine
CID 63020239
1-ethyl-2-nitroimidazole
CID 19802537
N-[(3-bromothiophen-2-yl)-(1-ethylimidazol-2-yl)methyl]ethanamine
CID 55240315
N-[(2,4-dichlorophenyl)-(1-ethylimidazol-2-yl)methyl]ethanamine
CID 54980096
N-[(3-bromo-4-methoxyphenyl)-(1-ethylimidazol-2-yl)methyl]ethanamine
CID 61314643
N-[(1-ethylimidazol-2-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 82903316
N-ethyl-1-(1-ethylimidazol-2-yl)-2-methylpropan-1-amine
CID 63967917
3-[ethylamino-(1-ethylimidazol-2-yl)methyl]-N,N-dimethylaniline
CID 105149849
N-[(1-ethylimidazol-2-yl)-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 65199087

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine (CID 61317099) is N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine is CCNC(c1ccc([N+](=O)[O-])o1)c1nccn1CC.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine?
The InChIKey is YMKCVIYNGPUEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-3-13-11(12-14-7-8-15(12)4-2)9-5-6-10(19-9)16(17)18/h5-8,11,13H,3-4H2,1-2H3.
What are the key properties of N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine?
N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine has a molecular weight of 264.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 61317099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).