3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline

C13H14N2O2S — CID 102605049

IUPAC3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
SMILESCc1cccc(NCCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O2S/c1-10-3-2-4-12(13(10)15(16)17)14-7-5-11-6-8-18-9-11/h2-4,6,8-9,14H,5,7H2,1H3
InChIKeyRYPWIGDEKPQOJE-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.62
Rot. Bonds5

About 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline

3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline (PubChem CID 102605049) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
PubChem CID102605049
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
SMILESCc1cccc(NCCc2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O2S/c1-10-3-2-4-12(13(10)15(16)17)14-7-5-11-6-8-18-9-11/h2-4,6,8-9,14H,5,7H2,1H3
InChIKeyRYPWIGDEKPQOJE-UHFFFAOYSA-N
XLogP3.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydrazinyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 80897775
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80774178
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 102608181
2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 114043208
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 83005504
3-hydrazinyl-2-nitro-N-(2-thiophen-3-ylethyl)benzamide
CID 115549494
3-methyl-4-nitro-1-propan-2-yl-N-(2-thiophen-3-ylethyl)pyrazol-5-amine
CID 66026954
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
The IUPAC name of 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline (CID 102605049) is 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline.
What is the SMILES notation for 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
The canonical SMILES for 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline is Cc1cccc(NCCc2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
The InChIKey is RYPWIGDEKPQOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(13(10)15(16)17)14-7-5-11-6-8-18-9-11/h2-4,6,8-9,14H,5,7H2,1H3.
What are the key properties of 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline has a molecular weight of 262.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline is sourced from PubChem (CID 102605049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).