1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine

C14H17N3O2S — CID 80526095

IUPAC1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1N)c1cccs1
InChIInChI=1S/C14H17N3O2S/c1-14(2,13-4-3-7-20-13)9-16-12-6-5-10(17(18)19)8-11(12)15/h3-8,16H,9,15H2,1-2H3
InChIKeyIMGRJQMRUDKENH-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.63
Rot. Bonds5

About 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine

1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine (PubChem CID 80526095) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
PubChem CID80526095
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1N)c1cccs1
InChIInChI=1S/C14H17N3O2S/c1-14(2,13-4-3-7-20-13)9-16-12-6-5-10(17(18)19)8-11(12)15/h3-8,16H,9,15H2,1-2H3
InChIKeyIMGRJQMRUDKENH-UHFFFAOYSA-N
XLogP3.63
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 78963068
3-fluoro-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitroaniline
CID 80528163
N-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 80526561
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
CID 78993099
methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
CID 82778099
6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine
CID 80528406
2-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzenesulfonamide
CID 115992879
1-N-(2-methyl-2-thiophen-2-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 80526342
1-N-[2-(2-butan-2-yl-4-chlorophenyl)-2-methylpropyl]-4-nitrobenzene-1,2-diamine;ethane
CID 142297366
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963644

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine (CID 80526095) is 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine is CC(C)(CNc1ccc([N+](=O)[O-])cc1N)c1cccs1.
What is the InChIKey of 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is IMGRJQMRUDKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,13-4-3-7-20-13)9-16-12-6-5-10(17(18)19)8-11(12)15/h3-8,16H,9,15H2,1-2H3.
What are the key properties of 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine?
1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 291.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methyl-2-thiophen-2-ylpropyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 80526095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).