2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine

C12H13N3O3S — CID 115732409

IUPAC2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCc2cncs2)cc1
InChIInChI=1S/C12H13N3O3S/c16-15(17)10-1-3-11(4-2-10)18-6-5-13-7-12-8-14-9-19-12/h1-4,8-9,13H,5-7H2
InChIKeyUZCLSIFAIQWAHJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.22
Rot. Bonds7

About 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine

2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine (PubChem CID 115732409) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
PubChem CID115732409
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCc2cncs2)cc1
InChIInChI=1S/C12H13N3O3S/c16-15(17)10-1-3-11(4-2-10)18-6-5-13-7-12-8-14-9-19-12/h1-4,8-9,13H,5-7H2
InChIKeyUZCLSIFAIQWAHJ-UHFFFAOYSA-N
XLogP2.22
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106372327
N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 114699646
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106371557
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
bis((4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate);hydrochloride
CID 159687066
N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 61031608
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The IUPAC name of 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine (CID 115732409) is 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine is O=[N+]([O-])c1ccc(OCCNCc2cncs2)cc1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
The InChIKey is UZCLSIFAIQWAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-15(17)10-1-3-11(4-2-10)18-6-5-13-7-12-8-14-9-19-12/h1-4,8-9,13H,5-7H2.
What are the key properties of 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine?
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine has a molecular weight of 279.32 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 115732409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).