1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine

C12H19N3O2S — CID 55168391

IUPAC1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2S/c1-9(13)11-4-2-3-5-14(11)7-10-6-12(15(16)17)18-8-10/h6,8-9,11H,2-5,7,13H2,1H3
InChIKeyRRLCLVSPXKEXSC-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.36
Rot. Bonds4

About 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine

1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine (PubChem CID 55168391) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine
PubChem CID55168391
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2S/c1-9(13)11-4-2-3-5-14(11)7-10-6-12(15(16)17)18-8-10/h6,8-9,11H,2-5,7,13H2,1H3
InChIKeyRRLCLVSPXKEXSC-UHFFFAOYSA-N
XLogP2.36
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine (CID 55168391) is 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine is CC(N)C1CCCCN1Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine?
The InChIKey is RRLCLVSPXKEXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(13)11-4-2-3-5-14(11)7-10-6-12(15(16)17)18-8-10/h6,8-9,11H,2-5,7,13H2,1H3.
What are the key properties of 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine?
1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-2-yl]ethanamine is sourced from PubChem (CID 55168391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).