2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol

C13H16N4O3 — CID 2836222

IUPAC2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol
SMILESCc1nc([N+](=O)[O-])c(NCCO)n1Cc1ccccc1
InChIInChI=1S/C13H16N4O3/c1-10-15-13(17(19)20)12(14-7-8-18)16(10)9-11-5-3-2-4-6-11/h2-6,14,18H,7-9H2,1H3
InChIKeyDTKUADYOSMPHLP-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.55
Rot. Bonds6

About 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol

2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol (PubChem CID 2836222) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol
PubChem CID2836222
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol
SMILESCc1nc([N+](=O)[O-])c(NCCO)n1Cc1ccccc1
InChIInChI=1S/C13H16N4O3/c1-10-15-13(17(19)20)12(14-7-8-18)16(10)9-11-5-3-2-4-6-11/h2-6,14,18H,7-9H2,1H3
InChIKeyDTKUADYOSMPHLP-UHFFFAOYSA-N
XLogP1.55
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol?
The IUPAC name of 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol (CID 2836222) is 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol?
The canonical SMILES for 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol is Cc1nc([N+](=O)[O-])c(NCCO)n1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol?
The InChIKey is DTKUADYOSMPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-10-15-13(17(19)20)12(14-7-8-18)16(10)9-11-5-3-2-4-6-11/h2-6,14,18H,7-9H2,1H3.
What are the key properties of 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol?
2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol has a molecular weight of 276.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)amino]ethanol is sourced from PubChem (CID 2836222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).