3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine

C13H19BrN4O2 — CID 79719389

IUPAC3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESCCN(CC1CCNCC1)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H19BrN4O2/c1-2-17(9-10-3-5-15-6-4-10)13-12(14)7-11(8-16-13)18(19)20/h7-8,10,15H,2-6,9H2,1H3
InChIKeyGIHDWAHBTSYPBZ-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.58
Rot. Bonds5

About 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine

3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine (PubChem CID 79719389) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
PubChem CID79719389
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESCCN(CC1CCNCC1)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H19BrN4O2/c1-2-17(9-10-3-5-15-6-4-10)13-12(14)7-11(8-16-13)18(19)20/h7-8,10,15H,2-6,9H2,1H3
InChIKeyGIHDWAHBTSYPBZ-UHFFFAOYSA-N
XLogP2.58
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.58
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

3-bromo-N-ethyl-4-methyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 104508284
2-[cyclopropylmethyl(ethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046781
N-ethyl-4-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719680
5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine
CID 79719258
2-[cyclobutylmethyl(ethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 107398959
N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
CID 115981547
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
N-ethyl-3-methyl-5-nitro-N-pyrrolidin-3-ylpyridin-2-amine
CID 63300013
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79720247
2-[ethyl(piperidin-4-ylmethyl)amino]-3-nitropyridine-4-carbonitrile
CID 82795332
4-nitro-N-(piperidin-4-ylmethyl)-N-propylpyridin-2-amine
CID 79719766

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine (CID 79719389) is 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine is CCN(CC1CCNCC1)c1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The InChIKey is GIHDWAHBTSYPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-2-17(9-10-3-5-15-6-4-10)13-12(14)7-11(8-16-13)18(19)20/h7-8,10,15H,2-6,9H2,1H3.
What are the key properties of 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine has a molecular weight of 343.23 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 79719389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).