3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine

C9H16N4O2 — CID 63197680

IUPAC3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
SMILESCC(C)C(N)Cc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H16N4O2/c1-6(2)7(10)4-8-9(13(14)15)11-5-12(8)3/h5-7H,4,10H2,1-3H3
InChIKeyQHUGCDDAQHIKIN-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.85
Rot. Bonds4

About 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine

3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine (PubChem CID 63197680) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
PubChem CID63197680
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine
SMILESCC(C)C(N)Cc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H16N4O2/c1-6(2)7(10)4-8-9(13(14)15)11-5-12(8)3/h5-7H,4,10H2,1-3H3
InChIKeyQHUGCDDAQHIKIN-UHFFFAOYSA-N
XLogP0.85
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine?
The IUPAC name of 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine (CID 63197680) is 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine.
What is the SMILES notation for 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine?
The canonical SMILES for 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine is CC(C)C(N)Cc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine?
The InChIKey is QHUGCDDAQHIKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(2)7(10)4-8-9(13(14)15)11-5-12(8)3/h5-7H,4,10H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine?
3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine has a molecular weight of 212.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)butan-2-amine is sourced from PubChem (CID 63197680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).