3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine

C13H19BrN4O2 — CID 104508226

IUPAC3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine
SMILESCCN(c1ncc([N+](=O)[O-])c(C)c1Br)C1CCCNC1
InChIInChI=1S/C13H19BrN4O2/c1-3-17(10-5-4-6-15-7-10)13-12(14)9(2)11(8-16-13)18(19)20/h8,10,15H,3-7H2,1-2H3
InChIKeyTWSHXWSFKMIIBP-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.64
Rot. Bonds4

About 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine

3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine (PubChem CID 104508226) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine
PubChem CID104508226
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine
SMILESCCN(c1ncc([N+](=O)[O-])c(C)c1Br)C1CCCNC1
InChIInChI=1S/C13H19BrN4O2/c1-3-17(10-5-4-6-15-7-10)13-12(14)9(2)11(8-16-13)18(19)20/h8,10,15H,3-7H2,1-2H3
InChIKeyTWSHXWSFKMIIBP-UHFFFAOYSA-N
XLogP2.64
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.64
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

5-bromo-N-ethyl-3-nitro-N-piperidin-3-ylpyridin-2-amine
CID 63638104
N-ethyl-5-nitro-N-piperidin-3-ylpyrimidin-2-amine
CID 63638105
2-[ethyl(piperidin-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 63637867
N-ethyl-3-methyl-5-nitro-N-pyrrolidin-3-ylpyridin-2-amine
CID 63300013
3-bromo-N-ethyl-4-methyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 104508284
N-ethyl-3-nitro-N-piperidin-3-ylpyridin-4-amine
CID 63638439
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726
3-bromo-4-methyl-5-nitro-2-piperidin-3-yloxypyridine
CID 104508427
3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 113420700
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312
N-ethyl-6-nitro-N-piperidin-3-ylpyridin-3-amine
CID 55244163
5-nitro-2-[piperidin-3-yl(propyl)amino]pyridine-3-carbonitrile
CID 63636490

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine?
The IUPAC name of 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine (CID 104508226) is 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine.
What is the SMILES notation for 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine?
The canonical SMILES for 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine is CCN(c1ncc([N+](=O)[O-])c(C)c1Br)C1CCCNC1.
What is the InChIKey of 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine?
The InChIKey is TWSHXWSFKMIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-3-17(10-5-4-6-15-7-10)13-12(14)9(2)11(8-16-13)18(19)20/h8,10,15H,3-7H2,1-2H3.
What are the key properties of 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine?
3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine has a molecular weight of 343.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-4-methyl-5-nitro-N-piperidin-3-ylpyridin-2-amine is sourced from PubChem (CID 104508226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).