2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine

C9H16N4O2 — CID 164724280

IUPAC2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
SMILESCC(C)(C)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-9(2,3)11-5-7-12-6-4-10-8(12)13(14)15/h4,6,11H,5,7H2,1-3H3
InChIKeyJKYXRFGBQDQTFG-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.18
Rot. Bonds4

About 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine

2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine (PubChem CID 164724280) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
PubChem CID164724280
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine
SMILESCC(C)(C)NCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-9(2,3)11-5-7-12-6-4-10-8(12)13(14)15/h4,6,11H,5,7H2,1-3H3
InChIKeyJKYXRFGBQDQTFG-UHFFFAOYSA-N
XLogP1.18
TPSA72.99 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 ≤ 51.18
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 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine (CID 164724280) is 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine is CC(C)(C)NCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine?
The InChIKey is JKYXRFGBQDQTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-9(2,3)11-5-7-12-6-4-10-8(12)13(14)15/h4,6,11H,5,7H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine?
2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine has a molecular weight of 212.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-nitroimidazol-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 164724280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).