4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline

C14H16N2O3S — CID 83012303

IUPAC4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
SMILESCC(C)Oc1cc(NCc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3S/c1-10(2)19-14-7-12(3-4-13(14)16(17)18)15-8-11-5-6-20-9-11/h3-7,9-10,15H,8H2,1-2H3
InChIKeyISYLUEBVKGSOBH-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.06
Rot. Bonds6

About 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline

4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline (PubChem CID 83012303) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
PubChem CID83012303
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
SMILESCC(C)Oc1cc(NCc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O3S/c1-10(2)19-14-7-12(3-4-13(14)16(17)18)15-8-11-5-6-20-9-11/h3-7,9-10,15H,8H2,1-2H3
InChIKeyISYLUEBVKGSOBH-UHFFFAOYSA-N
XLogP4.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-propan-2-yloxy-4-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 83002469
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
CID 133373967
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline (CID 83012303) is 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline is CC(C)Oc1cc(NCc2ccsc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is ISYLUEBVKGSOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(2)19-14-7-12(3-4-13(14)16(17)18)15-8-11-5-6-20-9-11/h3-7,9-10,15H,8H2,1-2H3.
What are the key properties of 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline?
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 292.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 83012303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).