2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine

C11H18N4O3 — CID 80819270

IUPAC2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine
SMILESCCCCOCCNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-2-3-7-18-8-6-13-11-9(15(16)17)4-5-10(12)14-11/h4-5H,2-3,6-8H2,1H3,(H3,12,13,14)
InChIKeyAGZLXMBKCVJGDB-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.80
Rot. Bonds8

About 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine

2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine (PubChem CID 80819270) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine
PubChem CID80819270
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine
SMILESCCCCOCCNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-2-3-7-18-8-6-13-11-9(15(16)17)4-5-10(12)14-11/h4-5H,2-3,6-8H2,1H3,(H3,12,13,14)
InChIKeyAGZLXMBKCVJGDB-UHFFFAOYSA-N
XLogP1.80
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-2-N-(3-propoxypropyl)pyridine-2,6-diamine
CID 82946841
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616
6-N-ethyl-3-nitro-2-N-(3-propoxypropyl)pyridine-2,6-diamine
CID 82947445
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106343419
2-N-(3-ethoxypropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771809
2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
CID 106311526
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081
N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 80842997

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine (CID 80819270) is 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine is CCCCOCCNc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine?
The InChIKey is AGZLXMBKCVJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-3-7-18-8-6-13-11-9(15(16)17)4-5-10(12)14-11/h4-5H,2-3,6-8H2,1H3,(H3,12,13,14).
What are the key properties of 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine?
2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine has a molecular weight of 254.29 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80819270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).