3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline

C13H15N3O3S — CID 80724197

IUPAC3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCCOc1cc(NCc2cscn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3S/c1-2-3-19-13-5-10(4-12(6-13)16(17)18)14-7-11-8-20-9-15-11/h4-6,8-9,14H,2-3,7H2,1H3
InChIKeyMOQROSYMCMWOMJ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.45
Rot. Bonds7

About 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline

3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 80724197) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID80724197
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCCCOc1cc(NCc2cscn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3S/c1-2-3-19-13-5-10(4-12(6-13)16(17)18)14-7-11-8-20-9-15-11/h4-6,8-9,14H,2-3,7H2,1H3
InChIKeyMOQROSYMCMWOMJ-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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

5-nitro-1-N-propyl-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
CID 80845833
N-[(4-methylthiophen-3-yl)methyl]-3-nitro-5-propoxyaniline
CID 80725090
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
CID 80733263
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline
CID 106403990
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline (CID 80724197) is 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline is CCCOc1cc(NCc2cscn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is MOQROSYMCMWOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-3-19-13-5-10(4-12(6-13)16(17)18)14-7-11-8-20-9-15-11/h4-6,8-9,14H,2-3,7H2,1H3.
What are the key properties of 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline?
3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 293.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 80724197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).