N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine

C13H15N3O3S — CID 60890172

IUPACN-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCc1cscn1
InChIInChI=1S/C13H15N3O3S/c1-2-14-6-10-5-12(16(17)18)3-4-13(10)19-7-11-8-20-9-15-11/h3-5,8-9,14H,2,6-7H2,1H3
InChIKeyGULAPJUKJFEQBC-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.74
Rot. Bonds7

About N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine

N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 60890172) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID60890172
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc([N+](=O)[O-])ccc1OCc1cscn1
InChIInChI=1S/C13H15N3O3S/c1-2-14-6-10-5-12(16(17)18)3-4-13(10)19-7-11-8-20-9-15-11/h3-5,8-9,14H,2,6-7H2,1H3
InChIKeyGULAPJUKJFEQBC-UHFFFAOYSA-N
XLogP2.74
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60881078
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 116541977
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[(2-but-2-ynoxy-5-nitrophenyl)methyl]ethanamine
CID 55057838
N-[[2-(3-methylbut-3-enoxy)-5-nitrophenyl]methyl]ethanamine
CID 114471482
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213
N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]ethanamine
CID 104804629
3-[2-(ethylaminomethyl)-4-nitrophenoxy]-2,2-dimethylpropanoic acid
CID 79620877
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63775464

Frequently Asked Questions

What is the IUPAC name of N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine (CID 60890172) is N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine is CCNCc1cc([N+](=O)[O-])ccc1OCc1cscn1.
What is the InChIKey of N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is GULAPJUKJFEQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-14-6-10-5-12(16(17)18)3-4-13(10)19-7-11-8-20-9-15-11/h3-5,8-9,14H,2,6-7H2,1H3.
What are the key properties of N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine?
N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 60890172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).