3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline

C13H15N3O3S — CID 80723931

IUPAC3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline
SMILESCCC(Nc1cc(OC)cc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C13H15N3O3S/c1-3-12(13-14-4-5-20-13)15-9-6-10(16(17)18)8-11(7-9)19-2/h4-8,12,15H,3H2,1-2H3
InChIKeyMFCCNEBXPXGPLO-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.62
Rot. Bonds6

About 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline

3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline (PubChem CID 80723931) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline.

Molecular Properties

Compound Name3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline
PubChem CID80723931
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline
SMILESCCC(Nc1cc(OC)cc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C13H15N3O3S/c1-3-12(13-14-4-5-20-13)15-9-6-10(16(17)18)8-11(7-9)19-2/h4-8,12,15H,3H2,1-2H3
InChIKeyMFCCNEBXPXGPLO-UHFFFAOYSA-N
XLogP3.62
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.62
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

3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
3-ethoxy-5-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 80731660
3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde
CID 83120378
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
3-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-nitroaniline
CID 80724985
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
CID 79046608

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline?
The IUPAC name of 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline (CID 80723931) is 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline.
What is the SMILES notation for 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline?
The canonical SMILES for 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline is CCC(Nc1cc(OC)cc([N+](=O)[O-])c1)c1nccs1.
What is the InChIKey of 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline?
The InChIKey is MFCCNEBXPXGPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-12(13-14-4-5-20-13)15-9-6-10(16(17)18)8-11(7-9)19-2/h4-8,12,15H,3H2,1-2H3.
What are the key properties of 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline?
3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline has a molecular weight of 293.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]aniline is sourced from PubChem (CID 80723931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).