2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol

C12H19N3O3 — CID 79176024

IUPAC2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C12H19N3O3/c1-4-12(5-2,8-16)14-11-6-9(3)10(7-13-11)15(17)18/h6-7,16H,4-5,8H2,1-3H3,(H,13,14)
InChIKeyHZZMMHTWCGVIEH-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.26
Rot. Bonds6

About 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol

2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol (PubChem CID 79176024) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
PubChem CID79176024
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C12H19N3O3/c1-4-12(5-2,8-16)14-11-6-9(3)10(7-13-11)15(17)18/h6-7,16H,4-5,8H2,1-3H3,(H,13,14)
InChIKeyHZZMMHTWCGVIEH-UHFFFAOYSA-N
XLogP2.26
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
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'}

Analyze 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)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

Related Compounds

2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866269
4-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
CID 79176604
2-ethyl-2-[(4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866257
5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
N-(2-methoxy-2-methylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 115669177
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
N-ethyl-N'-(4-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79176524
N-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 133340342
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79176232

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol (CID 79176024) is 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol is CCC(CC)(CO)Nc1cc(C)c([N+](=O)[O-])cn1.
What is the InChIKey of 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
The InChIKey is HZZMMHTWCGVIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-12(5-2,8-16)14-11-6-9(3)10(7-13-11)15(17)18/h6-7,16H,4-5,8H2,1-3H3,(H,13,14).
What are the key properties of 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 79176024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).