N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine

C8H14N4O2 — CID 43395607

IUPACN-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
SMILESCCC(C)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H14N4O2/c1-4-6(2)10-8-7(12(13)14)9-5-11(8)3/h5-6,10H,4H2,1-3H3
InChIKeyLPOAOWUQIDYXJE-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.54
Rot. Bonds4

About N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine

N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine (PubChem CID 43395607) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
PubChem CID43395607
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC NameN-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
SMILESCCC(C)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H14N4O2/c1-4-6(2)10-8-7(12(13)14)9-5-11(8)3/h5-6,10H,4H2,1-3H3
InChIKeyLPOAOWUQIDYXJE-UHFFFAOYSA-N
XLogP1.54
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
CID 82844902
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine
CID 106231526
N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
CID 31657542
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine (CID 43395607) is N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine is CCC(C)Nc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is LPOAOWUQIDYXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-4-6(2)10-8-7(12(13)14)9-5-11(8)3/h5-6,10H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine?
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 198.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 43395607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).