[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine

C14H20BrN3O2 — CID 114385755

IUPAC[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
SMILESCCN1CCCC(CN)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-2-17-7-3-4-10(9-16)14(17)12-6-5-11(15)8-13(12)18(19)20/h5-6,8,10,14H,2-4,7,9,16H2,1H3
InChIKeyZPXHEQWHGCEUGP-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.09
Rot. Bonds4

About [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine

[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine (PubChem CID 114385755) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
PubChem CID114385755
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
SMILESCCN1CCCC(CN)C1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-2-17-7-3-4-10(9-16)14(17)12-6-5-11(15)8-13(12)18(19)20/h5-6,8,10,14H,2-4,7,9,16H2,1H3
InChIKeyZPXHEQWHGCEUGP-UHFFFAOYSA-N
XLogP3.09
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.09
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

1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
CID 114385756
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385767
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]propan-2-amine
CID 114385764
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
N-[[2-(4-bromo-2-nitrophenyl)-1-methylpyrrolidin-3-yl]methyl]cyclopropanamine
CID 114385765
[2-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 81441629
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988924
1-[2-(4-bromo-2-nitrophenyl)-1-propan-2-ylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385771
[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine
CID 66479697
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine?
The IUPAC name of [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine (CID 114385755) is [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine.
What is the SMILES notation for [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine?
The canonical SMILES for [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine is CCN1CCCC(CN)C1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine?
The InChIKey is ZPXHEQWHGCEUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-17-7-3-4-10(9-16)14(17)12-6-5-11(15)8-13(12)18(19)20/h5-6,8,10,14H,2-4,7,9,16H2,1H3.
What are the key properties of [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine?
[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine has a molecular weight of 342.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine is sourced from PubChem (CID 114385755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).