2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine

C13H16N2O2S2 — CID 78963644

IUPAC2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1csc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-13(2,11-4-3-5-18-11)9-14-7-10-6-12(15(16)17)19-8-10/h3-6,8,14H,7,9H2,1-2H3
InChIKeyUCVIRZAHFMWMEM-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.79
Rot. Bonds6

About 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine (PubChem CID 78963644) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
PubChem CID78963644
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1csc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C13H16N2O2S2/c1-13(2,11-4-3-5-18-11)9-14-7-10-6-12(15(16)17)19-8-10/h3-6,8,14H,7,9H2,1-2H3
InChIKeyUCVIRZAHFMWMEM-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.79
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

N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78998840
N-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 80526561
2-methyl-2-thiophen-2-yl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 78963459
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-methyl-N-(pyrimidin-5-ylmethyl)-2-thiophen-2-ylpropan-1-amine
CID 78963637
2-(5-methylfuran-2-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111468398
N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770946
N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963161
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
2-(2,5-dimethylfuran-3-yl)-1-[(5-nitrothiophen-3-yl)methylamino]propan-2-ol
CID 111467648
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine?
The IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine (CID 78963644) is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine is CC(C)(CNCc1csc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine?
The InChIKey is UCVIRZAHFMWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-13(2,11-4-3-5-18-11)9-14-7-10-6-12(15(16)17)19-8-10/h3-6,8,14H,7,9H2,1-2H3.
What are the key properties of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine?
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine has a molecular weight of 296.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 78963644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).