3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine

C12H21N5O3 — CID 18095404

IUPAC3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCC(C)(C)N1CCOCC1
InChIInChI=1S/C12H21N5O3/c1-12(2,16-4-6-20-7-5-16)8-13-10-11(17(18)19)14-9-15(10)3/h9,13H,4-8H2,1-3H3
InChIKeyOGWMIOBUQLSMME-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.85
Rot. Bonds5

About 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine

3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine (PubChem CID 18095404) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
PubChem CID18095404
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCC(C)(C)N1CCOCC1
InChIInChI=1S/C12H21N5O3/c1-12(2,16-4-6-20-7-5-16)8-13-10-11(17(18)19)14-9-15(10)3/h9,13H,4-8H2,1-3H3
InChIKeyOGWMIOBUQLSMME-UHFFFAOYSA-N
XLogP0.85
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine (CID 18095404) is 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCC(C)(C)N1CCOCC1.
What is the InChIKey of 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
The InChIKey is OGWMIOBUQLSMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-12(2,16-4-6-20-7-5-16)8-13-10-11(17(18)19)14-9-15(10)3/h9,13H,4-8H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine?
3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine has a molecular weight of 283.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).