2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine

C13H22N4O3 — CID 80844313

IUPAC2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NC(C)CCOC)n1
InChIInChI=1S/C13H22N4O3/c1-4-8-14-12-6-5-11(17(18)19)13(16-12)15-10(2)7-9-20-3/h5-6,10H,4,7-9H2,1-3H3,(H2,14,15,16)
InChIKeyLWZGLOZTLLCBOA-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.65
Rot. Bonds9

About 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine

2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine (PubChem CID 80844313) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
PubChem CID80844313
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
SMILESCCCNc1ccc([N+](=O)[O-])c(NC(C)CCOC)n1
InChIInChI=1S/C13H22N4O3/c1-4-8-14-12-6-5-11(17(18)19)13(16-12)15-10(2)7-9-20-3/h5-6,10H,4,7-9H2,1-3H3,(H2,14,15,16)
InChIKeyLWZGLOZTLLCBOA-UHFFFAOYSA-N
XLogP2.65
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.65
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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Related Compounds

2-N-(1-methoxypropan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80786716
3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 83179472
6-N-ethyl-2-N-(5-methylhexan-2-yl)-3-nitropyridine-2,6-diamine
CID 80838459
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
N-ethyl-2-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propanamide
CID 80784224
2-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80803530
N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712210
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163470
2-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80795505
2-N-(3-ethoxypropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771809
4-methyl-1-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentan-2-ol
CID 107159646

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The IUPAC name of 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine (CID 80844313) is 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine.
What is the SMILES notation for 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The canonical SMILES for 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine is CCCNc1ccc([N+](=O)[O-])c(NC(C)CCOC)n1.
What is the InChIKey of 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
The InChIKey is LWZGLOZTLLCBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-8-14-12-6-5-11(17(18)19)13(16-12)15-10(2)7-9-20-3/h5-6,10H,4,7-9H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine?
2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine has a molecular weight of 282.34 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxybutan-2-yl)-3-nitro-6-N-propylpyridine-2,6-diamine is sourced from PubChem (CID 80844313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).