5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

C14H20BrN3O2 — CID 79720247

IUPAC5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCCN(CC1CCNCC1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-2-17(10-11-5-7-16-8-6-11)14-9-12(15)3-4-13(14)18(19)20/h3-4,9,11,16H,2,5-8,10H2,1H3
InChIKeyCPUKRUVARDOBOU-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.18
Rot. Bonds5

About 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 79720247) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID79720247
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCCN(CC1CCNCC1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-2-17(10-11-5-7-16-8-6-11)14-9-12(15)3-4-13(14)18(19)20/h3-4,9,11,16H,2,5-8,10H2,1H3
InChIKeyCPUKRUVARDOBOU-UHFFFAOYSA-N
XLogP3.18
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
4-bromo-2-[ethyl(piperidin-4-ylmethyl)amino]benzamide
CID 114905646
2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726
3-bromo-N-ethyl-4-methyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 104508284
N-ethyl-4-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719680
3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719389
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
N-ethyl-3-methyl-5-nitro-N-(piperidin-4-ylmethyl)aniline
CID 115981547
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
3-nitro-N-(piperidin-4-ylmethyl)-N-propylpyridin-4-amine
CID 79719980
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (CID 79720247) is 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is CCN(CC1CCNCC1)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is CPUKRUVARDOBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-17(10-11-5-7-16-8-6-11)14-9-12(15)3-4-13(14)18(19)20/h3-4,9,11,16H,2,5-8,10H2,1H3.
What are the key properties of 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 342.24 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 79720247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).