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

C12H20N4O2 — CID 114071217

IUPAC6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine
SMILESCCC(C)CN(CC)c1cc([N+](=O)[O-])cc(N)n1
InChIInChI=1S/C12H20N4O2/c1-4-9(3)8-15(5-2)12-7-10(16(17)18)6-11(13)14-12/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14)
InChIKeyYLQDFSAQZPLDRH-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.44
Rot. Bonds6

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

6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine (PubChem CID 114071217) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine
PubChem CID114071217
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine
SMILESCCC(C)CN(CC)c1cc([N+](=O)[O-])cc(N)n1
InChIInChI=1S/C12H20N4O2/c1-4-9(3)8-15(5-2)12-7-10(16(17)18)6-11(13)14-12/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14)
InChIKeyYLQDFSAQZPLDRH-UHFFFAOYSA-N
XLogP2.44
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-cyclopropyl-4-N-ethyl-4-N-(2-methylbutyl)pyrimidine-4,6-diamine
CID 80959981
3-[(6-amino-4-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 114071132
4-[ethyl(2-methylbutyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136958004
2-[(6-amino-4-nitro-2-pyridinyl)-(2-methoxyethyl)amino]ethanol
CID 114071256
4-nitro-6-propan-2-ylpyridin-2-amine
CID 21495074
[2-[ethyl(2-methylbutyl)amino]-5-nitrophenyl]methanol
CID 79477661
6-N-methyl-6-N-(2-methylsulfonylethyl)-4-nitropyridine-2,6-diamine
CID 114071220
4-N-ethyl-6-methyl-4-N-(2-methylbutyl)-2-N-propylpyrimidine-2,4-diamine
CID 80849332
2-N-ethyl-2-N-(2-methylbutyl)pyridine-2,5-diamine
CID 79477624
4-N-ethyl-4-N-(2-methylpropyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967666
4-N,2-diethyl-6-N-methyl-4-N-(2-methylbutyl)pyrimidine-4,6-diamine
CID 80941500
4-N,6-N-diethyl-4-N-(2-methylbutyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80959806

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine (CID 114071217) is 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine is CCC(C)CN(CC)c1cc([N+](=O)[O-])cc(N)n1.
What is the InChIKey of 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine?
The InChIKey is YLQDFSAQZPLDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-9(3)8-15(5-2)12-7-10(16(17)18)6-11(13)14-12/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14).
What are the key properties of 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine?
6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-6-N-(2-methylbutyl)-4-nitropyridine-2,6-diamine is sourced from PubChem (CID 114071217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).