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

C10H18N4O3 — CID 65048443

IUPACN-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
SMILESCOCC(Nc1c([N+](=O)[O-])ncn1C)C(C)C
InChIInChI=1S/C10H18N4O3/c1-7(2)8(5-17-4)12-10-9(14(15)16)11-6-13(10)3/h6-8,12H,5H2,1-4H3
InChIKeyTWGMNBJGFXKNJF-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.41
Rot. Bonds6

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

N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine (PubChem CID 65048443) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
PubChem CID65048443
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
SMILESCOCC(Nc1c([N+](=O)[O-])ncn1C)C(C)C
InChIInChI=1S/C10H18N4O3/c1-7(2)8(5-17-4)12-10-9(14(15)16)11-6-13(10)3/h6-8,12H,5H2,1-4H3
InChIKeyTWGMNBJGFXKNJF-UHFFFAOYSA-N
XLogP1.41
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine (CID 65048443) is N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine is COCC(Nc1c([N+](=O)[O-])ncn1C)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is TWGMNBJGFXKNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-7(2)8(5-17-4)12-10-9(14(15)16)11-6-13(10)3/h6-8,12H,5H2,1-4H3.
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine?
N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 242.28 g/mol, XLogP of 1.41, 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)-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 65048443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).