2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline

C13H15N3O2S — CID 107350844

IUPAC2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
SMILESCN(Cc1cccs1)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H15N3O2S/c1-15(9-11-5-3-7-19-11)8-10-4-2-6-12(13(10)14)16(17)18/h2-7H,8-9,14H2,1H3
InChIKeyOYAPSKLXBZADDA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.87
Rot. Bonds5

About 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline

2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline (PubChem CID 107350844) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
PubChem CID107350844
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
SMILESCN(Cc1cccs1)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H15N3O2S/c1-15(9-11-5-3-7-19-11)8-10-4-2-6-12(13(10)14)16(17)18/h2-7H,8-9,14H2,1H3
InChIKeyOYAPSKLXBZADDA-UHFFFAOYSA-N
XLogP2.87
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
CID 107351440
2-amino-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 104824329
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351335
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 8965861
2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]aniline
CID 63774945
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline?
The IUPAC name of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline (CID 107350844) is 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline?
The canonical SMILES for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline is CN(Cc1cccs1)Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline?
The InChIKey is OYAPSKLXBZADDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-15(9-11-5-3-7-19-11)8-10-4-2-6-12(13(10)14)16(17)18/h2-7H,8-9,14H2,1H3.
What are the key properties of 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline?
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline has a molecular weight of 277.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107350844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).