(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol

C12H20N4O3 — CID 80848436

IUPAC(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(N[C@H](CO)C(C)C)n1
InChIInChI=1S/C12H20N4O3/c1-4-13-11-6-5-10(16(18)19)12(15-11)14-9(7-17)8(2)3/h5-6,8-9,17H,4,7H2,1-3H3,(H2,13,14,15)/t9-/m1/s1
InChIKeyWLFGSZAUQZFYTF-SECBINFHSA-N
MW268.32 g/mol
LogP1.85
Rot. Bonds7

About (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol

(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 80848436) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
PubChem CID80848436
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCCNc1ccc([N+](=O)[O-])c(N[C@H](CO)C(C)C)n1
InChIInChI=1S/C12H20N4O3/c1-4-13-11-6-5-10(16(18)19)12(15-11)14-9(7-17)8(2)3/h5-6,8-9,17H,4,7H2,1-3H3,(H2,13,14,15)/t9-/m1/s1
InChIKeyWLFGSZAUQZFYTF-SECBINFHSA-N
XLogP1.85
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 ≤ 51.85
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

6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutanamide
CID 106347523
6-N-ethyl-2-N-(5-methylhexan-2-yl)-3-nitropyridine-2,6-diamine
CID 80838459
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 112703231
6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
2-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80795505
(2R)-3-methyl-2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 11447797
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-N-methylacetamide
CID 80782745
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]pentan-1-ol
CID 80852386
6-N-ethyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80784346
1-cyclopropyl-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]ethanol
CID 80830213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol (CID 80848436) is (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol is CCNc1ccc([N+](=O)[O-])c(N[C@H](CO)C(C)C)n1.
What is the InChIKey of (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol?
The InChIKey is WLFGSZAUQZFYTF-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-13-11-6-5-10(16(18)19)12(15-11)14-9(7-17)8(2)3/h5-6,8-9,17H,4,7H2,1-3H3,(H2,13,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol?
(2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 80848436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).