3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol

C12H20N4O3 — CID 106179181

IUPAC3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol
SMILESCCC(C)(CCO)Nc1nc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-4-12(2,7-8-17)15-11-9(16(18)19)5-6-10(13-3)14-11/h5-6,17H,4,7-8H2,1-3H3,(H2,13,14,15)
InChIKeyZIYLOHBBNOMDRR-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.99
Rot. Bonds7

About 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol

3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol (PubChem CID 106179181) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol
PubChem CID106179181
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol
SMILESCCC(C)(CCO)Nc1nc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-4-12(2,7-8-17)15-11-9(16(18)19)5-6-10(13-3)14-11/h5-6,17H,4,7-8H2,1-3H3,(H2,13,14,15)
InChIKeyZIYLOHBBNOMDRR-UHFFFAOYSA-N
XLogP1.99
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.99
H-Bond Donors ≤ 53
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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Related Compounds

3-[(6-chloro-3-nitro-2-pyridinyl)amino]-3-methylpentan-1-ol
CID 106178760
3-methyl-4-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butan-1-ol
CID 80850424
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
3-methyl-3-[(5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113258140
2-ethyl-2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80918744
6-N-methyl-3-nitro-2-N-(5,5,5-trifluoropentyl)pyridine-2,6-diamine
CID 115523197
2-N-(2-cyclopropylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80846872
1-(dimethylamino)-2-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-ol
CID 106150176
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
N-(2,2-dimethylbutyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 103466734
3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol
CID 103768359
6-N-methyl-2-N-(7-methyloctyl)-3-nitropyridine-2,6-diamine
CID 107818912

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol?
The IUPAC name of 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol (CID 106179181) is 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol.
What is the SMILES notation for 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol?
The canonical SMILES for 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol is CCC(C)(CCO)Nc1nc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol?
The InChIKey is ZIYLOHBBNOMDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-12(2,7-8-17)15-11-9(16(18)19)5-6-10(13-3)14-11/h5-6,17H,4,7-8H2,1-3H3,(H2,13,14,15).
What are the key properties of 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol?
3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 106179181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).