2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol

C8H14N4O3 — CID 4859371

IUPAC2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H14N4O3/c1-3-6(4-13)10-8-7(12(14)15)9-5-11(8)2/h5-6,10,13H,3-4H2,1-2H3
InChIKeyXJQKUSPCKUOPEW-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.51
Rot. Bonds5

About 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol

2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol (PubChem CID 4859371) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol
PubChem CID4859371
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H14N4O3/c1-3-6(4-13)10-8-7(12(14)15)9-5-11(8)2/h5-6,10,13H,3-4H2,1-2H3
InChIKeyXJQKUSPCKUOPEW-UHFFFAOYSA-N
XLogP0.51
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
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'}

Analyze 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol?
The IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol (CID 4859371) is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol.
What is the SMILES notation for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol?
The canonical SMILES for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol is CCC(CO)Nc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol?
The InChIKey is XJQKUSPCKUOPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-3-6(4-13)10-8-7(12(14)15)9-5-11(8)2/h5-6,10,13H,3-4H2,1-2H3.
What are the key properties of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol?
2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol has a molecular weight of 214.22 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]butan-1-ol is sourced from PubChem (CID 4859371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).