2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine

C12H20N4O2 — CID 80809884

IUPAC2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCC(C)CC(C)N(C)c1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-8(2)7-9(3)15(4)12-10(16(17)18)5-6-11(13)14-12/h5-6,8-9H,7H2,1-4H3,(H2,13,14)
InChIKeyNTSLODUYQCEQRM-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.44
Rot. Bonds5

About 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine

2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine (PubChem CID 80809884) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine
PubChem CID80809884
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCC(C)CC(C)N(C)c1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O2/c1-8(2)7-9(3)15(4)12-10(16(17)18)5-6-11(13)14-12/h5-6,8-9H,7H2,1-4H3,(H2,13,14)
InChIKeyNTSLODUYQCEQRM-UHFFFAOYSA-N
XLogP2.44
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-N-methyl-3-nitro-2-N-pentan-2-ylpyridine-2,6-diamine
CID 80793650
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258
2-N-(2-methoxyethyl)-2-N-(1-methoxypropan-2-yl)-3-nitropyridine-2,6-diamine
CID 80821307
2-[(6-amino-3-nitro-2-pyridinyl)-ethylamino]ethanol
CID 80790273
2-N-butan-2-yl-6-N-ethyl-2-N-methyl-3-nitropyridine-2,6-diamine
CID 80774148
2-N-cyclohexyl-2-N-ethyl-3-nitropyridine-2,6-diamine
CID 80767596
6-N-ethyl-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)-3-nitropyridine-2,6-diamine
CID 112667980
2-N-methyl-2-N-[(3-methylphenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80794803
2-N-ethyl-2-N-(furan-2-ylmethyl)-3-nitropyridine-2,6-diamine
CID 80796190
2-N-methyl-2-N-(2-methylcyclohexyl)-3-nitropyridine-2,6-diamine
CID 80820849
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
2-N-methyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
CID 80783006

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine (CID 80809884) is 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine is CC(C)CC(C)N(C)c1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine?
The InChIKey is NTSLODUYQCEQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)7-9(3)15(4)12-10(16(17)18)5-6-11(13)14-12/h5-6,8-9H,7H2,1-4H3,(H2,13,14).
What are the key properties of 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine?
2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(4-methylpentan-2-yl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80809884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).