1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

C15H18N2O3S — CID 60811027

IUPAC1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCOc1ccc(C(C)NCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-14-6-4-13(5-7-14)11(2)16-9-12-8-15(17(18)19)21-10-12/h4-8,10-11,16H,3,9H2,1-2H3
InChIKeyJHYKMPFSNNSGTO-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.91
Rot. Bonds7

About 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 60811027) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID60811027
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCOc1ccc(C(C)NCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-14-6-4-13(5-7-14)11(2)16-9-12-8-15(17(18)19)21-10-12/h4-8,10-11,16H,3,9H2,1-2H3
InChIKeyJHYKMPFSNNSGTO-UHFFFAOYSA-N
XLogP3.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.91
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-bromo-4-methoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60810883
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
CID 65047245
1-(4-methoxyphenyl)-2-[(5-nitrothiophen-3-yl)methylamino]ethanol
CID 110911125
(1S)-N-[(4-ethoxyphenyl)methyl]-1-phenylethanamine
CID 927372
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 94202076
1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 119112036
N-[(3-chloro-4-methylphenyl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 106816485
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811832
1-(4-ethoxyphenyl)-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 62345553

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 60811027) is 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is CCOc1ccc(C(C)NCc2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is JHYKMPFSNNSGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-20-14-6-4-13(5-7-14)11(2)16-9-12-8-15(17(18)19)21-10-12/h4-8,10-11,16H,3,9H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 306.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 60811027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).