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

C11H18N2O3S — CID 115599099

IUPAC2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCC(C)COCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H18N2O3S/c1-9(2)7-16-4-3-12-6-10-5-11(13(14)15)17-8-10/h5,8-9,12H,3-4,6-7H2,1-2H3
InChIKeyLXBPHANKKVVYSM-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.42
Rot. Bonds8

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

2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 115599099) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID115599099
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCC(C)COCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H18N2O3S/c1-9(2)7-16-4-3-12-6-10-5-11(13(14)15)17-8-10/h5,8-9,12H,3-4,6-7H2,1-2H3
InChIKeyLXBPHANKKVVYSM-UHFFFAOYSA-N
XLogP2.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.42
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'}

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Related Compounds

2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
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
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
1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
CID 65047245
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
1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
CID 60812466
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 115599099) is 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is CC(C)COCCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is LXBPHANKKVVYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-9(2)7-16-4-3-12-6-10-5-11(13(14)15)17-8-10/h5,8-9,12H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 258.34 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 115599099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).