[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine

C14H20BrN3O2 — CID 103353763

IUPAC[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
SMILESCCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C14H20BrN3O2/c1-2-10-5-6-17(12(7-10)9-16)14-8-11(15)3-4-13(14)18(19)20/h3-4,8,10,12H,2,5-7,9,16H2,1H3
InChIKeyBCBYPIHEKNHTAX-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.31
Rot. Bonds4

About [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine

[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine (PubChem CID 103353763) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
PubChem CID103353763
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
SMILESCCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C14H20BrN3O2/c1-2-10-5-6-17(12(7-10)9-16)14-8-11(15)3-4-13(14)18(19)20/h3-4,8,10,12H,2,5-7,9,16H2,1H3
InChIKeyBCBYPIHEKNHTAX-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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

[4-ethyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103353489
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
[4-methyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103442230
[4-ethyl-1-(4-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 103353516
3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide
CID 103442356
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
[4-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472
[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506517
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598
2-[2-(aminomethyl)-4-ethylpiperidin-1-yl]benzamide
CID 103353540
2-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103353691

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine?
The IUPAC name of [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine (CID 103353763) is [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine is CCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine?
The InChIKey is BCBYPIHEKNHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-10-5-6-17(12(7-10)9-16)14-8-11(15)3-4-13(14)18(19)20/h3-4,8,10,12H,2,5-7,9,16H2,1H3.
What are the key properties of [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine?
[1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine has a molecular weight of 342.24 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine is sourced from PubChem (CID 103353763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).