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

C13H18BrN3O3 — CID 115963898

IUPAC[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(c2ccc([N+](=O)[O-])cc2Br)C(CN)C1
InChIInChI=1S/C13H18BrN3O3/c1-20-11-4-5-16(10(6-11)8-15)13-3-2-9(17(18)19)7-12(13)14/h2-3,7,10-11H,4-6,8,15H2,1H3
InChIKeyPLRYUBNFYCDZAD-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.30
Rot. Bonds4

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

[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine (PubChem CID 115963898) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
PubChem CID115963898
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(c2ccc([N+](=O)[O-])cc2Br)C(CN)C1
InChIInChI=1S/C13H18BrN3O3/c1-20-11-4-5-16(10(6-11)8-15)13-3-2-9(17(18)19)7-12(13)14/h2-3,7,10-11H,4-6,8,15H2,1H3
InChIKeyPLRYUBNFYCDZAD-UHFFFAOYSA-N
XLogP2.30
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.30
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

[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598
[4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine
CID 112622900
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-bromobenzonitrile
CID 107280896
5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 114447138
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
[1-[(3-fluoro-4-nitrophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963575
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile
CID 112622871

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine?
The IUPAC name of [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine (CID 115963898) is [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine?
The canonical SMILES for [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine is COC1CCN(c2ccc([N+](=O)[O-])cc2Br)C(CN)C1.
What is the InChIKey of [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine?
The InChIKey is PLRYUBNFYCDZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-20-11-4-5-16(10(6-11)8-15)13-3-2-9(17(18)19)7-12(13)14/h2-3,7,10-11H,4-6,8,15H2,1H3.
What are the key properties of [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine?
[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine has a molecular weight of 344.21 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine is sourced from PubChem (CID 115963898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).