2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine

C12H16N4O3 — CID 103554791

IUPAC2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
SMILESCc1ccc(C(C)Nc2c([N+](=O)[O-])nc(C)n2C)o1
InChIInChI=1S/C12H16N4O3/c1-7-5-6-10(19-7)8(2)13-11-12(16(17)18)14-9(3)15(11)4/h5-6,8,13H,1-4H3
InChIKeyFELWDQJYDIYSNY-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.71
Rot. Bonds4

About 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine

2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine (PubChem CID 103554791) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
PubChem CID103554791
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
SMILESCc1ccc(C(C)Nc2c([N+](=O)[O-])nc(C)n2C)o1
InChIInChI=1S/C12H16N4O3/c1-7-5-6-10(19-7)8(2)13-11-12(16(17)18)14-9(3)15(11)4/h5-6,8,13H,1-4H3
InChIKeyFELWDQJYDIYSNY-UHFFFAOYSA-N
XLogP2.71
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.71
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-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 49428433
2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
CID 103554813
N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 103554808
1-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyrazol-3-amine
CID 103079768
2,3-dimethyl-5-nitro-N-pent-4-en-2-ylimidazol-4-amine
CID 103554894
N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
CID 113243945
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
CID 114202644
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine
CID 62543911

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine?
The IUPAC name of 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine (CID 103554791) is 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine is Cc1ccc(C(C)Nc2c([N+](=O)[O-])nc(C)n2C)o1.
What is the InChIKey of 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine?
The InChIKey is FELWDQJYDIYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7-5-6-10(19-7)8(2)13-11-12(16(17)18)14-9(3)15(11)4/h5-6,8,13H,1-4H3.
What are the key properties of 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine?
2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine has a molecular weight of 264.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 103554791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).