N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine

C11H20N4O3 — CID 113243945

IUPACN-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCOCC(Nc1c([N+](=O)[O-])nc(C)n1C)C(C)C
InChIInChI=1S/C11H20N4O3/c1-7(2)9(6-18-5)13-10-11(15(16)17)12-8(3)14(10)4/h7,9,13H,6H2,1-5H3
InChIKeyMECMOHYZZGDRCD-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.72
Rot. Bonds6

About N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine

N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 113243945) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID113243945
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCOCC(Nc1c([N+](=O)[O-])nc(C)n1C)C(C)C
InChIInChI=1S/C11H20N4O3/c1-7(2)9(6-18-5)13-10-11(15(16)17)12-8(3)14(10)4/h7,9,13H,6H2,1-5H3
InChIKeyMECMOHYZZGDRCD-UHFFFAOYSA-N
XLogP1.72
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.72
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-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
2,3-dimethyl-5-nitro-N-pent-4-en-2-ylimidazol-4-amine
CID 103554894
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 65047948
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
2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 103554791
N-(1-methoxy-3-methylbutan-2-yl)-1-methyl-4-nitropyrazol-3-amine
CID 103079967
2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
CID 103554813
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 49428433
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-3-methylbutan-2-ol
CID 103554912
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine (CID 113243945) is N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine is COCC(Nc1c([N+](=O)[O-])nc(C)n1C)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is MECMOHYZZGDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-7(2)9(6-18-5)13-10-11(15(16)17)12-8(3)14(10)4/h7,9,13H,6H2,1-5H3.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine?
N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 256.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 113243945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).