3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine

C14H17N3O2S — CID 106015222

IUPAC3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCCc1ccc(CNc2cccc(NC)c2[N+](=O)[O-])s1
InChIInChI=1S/C14H17N3O2S/c1-3-10-7-8-11(20-10)9-16-13-6-4-5-12(15-2)14(13)17(18)19/h4-8,15-16H,3,9H2,1-2H3
InChIKeyOPMIYRVINLMSMR-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.87
Rot. Bonds6

About 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 106015222) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID106015222
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCCc1ccc(CNc2cccc(NC)c2[N+](=O)[O-])s1
InChIInChI=1S/C14H17N3O2S/c1-3-10-7-8-11(20-10)9-16-13-6-4-5-12(15-2)14(13)17(18)19/h4-8,15-16H,3,9H2,1-2H3
InChIKeyOPMIYRVINLMSMR-UHFFFAOYSA-N
XLogP3.87
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
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

1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80832675
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
3-hydrazinyl-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 80908185
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80775963
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 106013350
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 113434398

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 106015222) is 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine is CCc1ccc(CNc2cccc(NC)c2[N+](=O)[O-])s1.
What is the InChIKey of 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is OPMIYRVINLMSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-10-7-8-11(20-10)9-16-13-6-4-5-12(15-2)14(13)17(18)19/h4-8,15-16H,3,9H2,1-2H3.
What are the key properties of 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 291.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106015222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).