1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine

C16H17BrN4O2 — CID 133363138

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
SMILESO=[N+]([O-])c1cnc(N2CCCC(Nc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C16H17BrN4O2/c17-15-9-14(21(22)23)10-18-16(15)20-8-4-7-13(11-20)19-12-5-2-1-3-6-12/h1-3,5-6,9-10,13,19H,4,7-8,11H2
InChIKeyHWCKRGMUMDRGGU-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.83
Rot. Bonds4

About 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine

1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine (PubChem CID 133363138) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
PubChem CID133363138
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
SMILESO=[N+]([O-])c1cnc(N2CCCC(Nc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C16H17BrN4O2/c17-15-9-14(21(22)23)10-18-16(15)20-8-4-7-13(11-20)19-12-5-2-1-3-6-12/h1-3,5-6,9-10,13,19H,4,7-8,11H2
InChIKeyHWCKRGMUMDRGGU-UHFFFAOYSA-N
XLogP3.83
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.83
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-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
N-methyl-1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-amine
CID 62545492
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
3-bromo-5-nitro-2-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyridine
CID 133450840
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
CID 133395997
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100
(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261548
(3S)-N-phenyl-1-pyrimidin-2-ylpiperidin-3-amine
CID 97226290

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine (CID 133363138) is 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine is O=[N+]([O-])c1cnc(N2CCCC(Nc3ccccc3)C2)c(Br)c1.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine?
The InChIKey is HWCKRGMUMDRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c17-15-9-14(21(22)23)10-18-16(15)20-8-4-7-13(11-20)19-12-5-2-1-3-6-12/h1-3,5-6,9-10,13,19H,4,7-8,11H2.
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine?
1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine has a molecular weight of 377.24 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine is sourced from PubChem (CID 133363138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).