2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine

C13H22N4O2 — CID 102908827

IUPAC2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
SMILESCC(C)C(CNc1nc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H22N4O2/c1-8(2)10(9(3)4)7-15-13-11(17(18)19)5-6-12(14)16-13/h5-6,8-10H,7H2,1-4H3,(H3,14,15,16)
InChIKeyCJCHOTFOLLJOFT-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.91
Rot. Bonds6

About 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine

2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine (PubChem CID 102908827) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
PubChem CID102908827
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
SMILESCC(C)C(CNc1nc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H22N4O2/c1-8(2)10(9(3)4)7-15-13-11(17(18)19)5-6-12(14)16-13/h5-6,8-10H,7H2,1-4H3,(H3,14,15,16)
InChIKeyCJCHOTFOLLJOFT-UHFFFAOYSA-N
XLogP2.91
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.91
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'}

Analyze 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 80841044
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 80792164
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
CID 80807970
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
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
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
CID 80850691
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106343419

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine (CID 102908827) is 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine is CC(C)C(CNc1nc(N)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine?
The InChIKey is CJCHOTFOLLJOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-8(2)10(9(3)4)7-15-13-11(17(18)19)5-6-12(14)16-13/h5-6,8-10H,7H2,1-4H3,(H3,14,15,16).
What are the key properties of 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine?
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine has a molecular weight of 266.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 102908827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).