2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine

C13H14N2O3S — CID 55173713

IUPAC2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCc2ccsc2)cc1
InChIInChI=1S/C13H14N2O3S/c16-15(17)12-1-3-13(4-2-12)18-7-6-14-9-11-5-8-19-10-11/h1-5,8,10,14H,6-7,9H2
InChIKeyCANGRGIUFRAKRO-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.82
Rot. Bonds7

About 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine

2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 55173713) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID55173713
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCc2ccsc2)cc1
InChIInChI=1S/C13H14N2O3S/c16-15(17)12-1-3-13(4-2-12)18-7-6-14-9-11-5-8-19-10-11/h1-5,8,10,14H,6-7,9H2
InChIKeyCANGRGIUFRAKRO-UHFFFAOYSA-N
XLogP2.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.82
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

N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 61031608
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-3-ylethanamine
CID 81150360
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 62503504
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106372327
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine (CID 55173713) is 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine is O=[N+]([O-])c1ccc(OCCNCc2ccsc2)cc1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is CANGRGIUFRAKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-15(17)12-1-3-13(4-2-12)18-7-6-14-9-11-5-8-19-10-11/h1-5,8,10,14H,6-7,9H2.
What are the key properties of 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine?
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 278.33 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 55173713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).