3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

C14H17N3O3S — CID 80731705

IUPAC3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCC(C)Oc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-10(2)20-13-8-11(7-12(9-13)17(18)19)15-4-3-14-16-5-6-21-14/h5-10,15H,3-4H2,1-2H3
InChIKeyXJICNAZSLALNMW-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.49
Rot. Bonds7

About 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 80731705) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID80731705
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCC(C)Oc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c1-10(2)20-13-8-11(7-12(9-13)17(18)19)15-4-3-14-16-5-6-21-14/h5-10,15H,3-4H2,1-2H3
InChIKeyXJICNAZSLALNMW-UHFFFAOYSA-N
XLogP3.49
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.49
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

1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80828286
1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672
3-hydrazinyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80914336
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (CID 80731705) is 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is CC(C)Oc1cc(NCCc2nccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is XJICNAZSLALNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10(2)20-13-8-11(7-12(9-13)17(18)19)15-4-3-14-16-5-6-21-14/h5-10,15H,3-4H2,1-2H3.
What are the key properties of 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 307.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 80731705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).