2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

C11H16N2O3S — CID 103854499

IUPAC2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3S/c1-2-3-5-16-6-4-12-8-10-7-11(13(14)15)17-9-10/h2,7,9,12H,1,3-6,8H2
InChIKeyLONHSZJXIQRHES-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.34
Rot. Bonds9

About 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 103854499) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID103854499
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3S/c1-2-3-5-16-6-4-12-8-10-7-11(13(14)15)17-9-10/h2,7,9,12H,1,3-6,8H2
InChIKeyLONHSZJXIQRHES-UHFFFAOYSA-N
XLogP2.34
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
CID 114162091
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 62317461
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine
CID 103859207
2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103854397

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 103854499) is 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is C=CCCOCCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is LONHSZJXIQRHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-5-16-6-4-12-8-10-7-11(13(14)15)17-9-10/h2,7,9,12H,1,3-6,8H2.
What are the key properties of 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 256.33 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 103854499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).