6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine

C12H20N4O2 — CID 114071107

IUPAC6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine
SMILESCCNc1cc([N+](=O)[O-])cc(NCC(C)(C)C)n1
InChIInChI=1S/C12H20N4O2/c1-5-13-10-6-9(16(17)18)7-11(15-10)14-8-12(2,3)4/h6-7H,5,8H2,1-4H3,(H2,13,14,15)
InChIKeyZFQXBEBOEAETDT-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.88
Rot. Bonds5

About 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine

6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine (PubChem CID 114071107) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine
PubChem CID114071107
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine
SMILESCCNc1cc([N+](=O)[O-])cc(NCC(C)(C)C)n1
InChIInChI=1S/C12H20N4O2/c1-5-13-10-6-9(16(17)18)7-11(15-10)14-8-12(2,3)4/h6-7H,5,8H2,1-4H3,(H2,13,14,15)
InChIKeyZFQXBEBOEAETDT-UHFFFAOYSA-N
XLogP2.88
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.88
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'}

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Related Compounds

2-N-ethyl-6-N-(1-methylcyclopropyl)-4-nitropyridine-2,6-diamine
CID 114071266
2-N-ethyl-6-N-(3-methylbutyl)-4-nitropyridine-2,6-diamine
CID 114071050
6-N-(cyclopropylmethyl)-2-N-ethyl-4-nitropyridine-2,6-diamine
CID 114071044
2-N-ethyl-6-N-(3-methoxypropyl)-4-nitropyridine-2,6-diamine
CID 114071057
N-ethyl-2-[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]ethanesulfonamide
CID 106343389
2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
CID 106258324
3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol
CID 106103503
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
6-N-(3-methylpentan-3-yl)-4-nitro-2-N-propylpyridine-2,6-diamine
CID 106332099
3-[[6-(ethylamino)-4-nitro-2-pyridinyl]sulfanyl]propan-1-ol
CID 114071403
2,3-dimethyl-3-[[4-nitro-6-(propylamino)-2-pyridinyl]amino]butan-2-ol
CID 106198537
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine (CID 114071107) is 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine is CCNc1cc([N+](=O)[O-])cc(NCC(C)(C)C)n1.
What is the InChIKey of 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine?
The InChIKey is ZFQXBEBOEAETDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-5-13-10-6-9(16(17)18)7-11(15-10)14-8-12(2,3)4/h6-7H,5,8H2,1-4H3,(H2,13,14,15).
What are the key properties of 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine?
6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine is sourced from PubChem (CID 114071107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).