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

C9H14N2O3S — CID 60811013

IUPAC2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCOCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O3S/c1-2-14-4-3-10-6-8-5-9(11(12)13)15-7-8/h5,7,10H,2-4,6H2,1H3
InChIKeyCJYFNZGHQQPVRZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.78
Rot. Bonds7

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

2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 60811013) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID60811013
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCOCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O3S/c1-2-14-4-3-10-6-8-5-9(11(12)13)15-7-8/h5,7,10H,2-4,6H2,1H3
InChIKeyCJYFNZGHQQPVRZ-UHFFFAOYSA-N
XLogP1.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103854499
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
CID 114162091
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 62317461
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 60811013) is 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is CCOCCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is CJYFNZGHQQPVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-2-14-4-3-10-6-8-5-9(11(12)13)15-7-8/h5,7,10H,2-4,6H2,1H3.
What are the key properties of 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 230.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 60811013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).