5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline

C15H18N2O3S — CID 79033713

IUPAC5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NC(C)Cc2ccc(C)s2)c1
InChIInChI=1S/C15H18N2O3S/c1-10(8-13-6-4-11(2)21-13)16-14-9-12(20-3)5-7-15(14)17(18)19/h4-7,9-10,16H,8H2,1-3H3
InChIKeyJASPLTMUKHPLCZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.02
Rot. Bonds6

About 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline

5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline (PubChem CID 79033713) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline.

Molecular Properties

Compound Name5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline
PubChem CID79033713
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NC(C)Cc2ccc(C)s2)c1
InChIInChI=1S/C15H18N2O3S/c1-10(8-13-6-4-11(2)21-13)16-14-9-12(20-3)5-7-15(14)17(18)19/h4-7,9-10,16H,8H2,1-3H3
InChIKeyJASPLTMUKHPLCZ-UHFFFAOYSA-N
XLogP4.02
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.02
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

2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
CID 80836746
1-N',1-N'-diethyl-1-N-(5-methoxy-2-nitrophenyl)ethane-1,1-diamine;hydrochloride
CID 67922707
5-methoxy-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79034312
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine
CID 102770842
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
N-[2-(4-methoxyphenyl)ethyl]-1-(5-methylthiophen-2-yl)propan-2-amine
CID 65444462
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline?
The IUPAC name of 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline (CID 79033713) is 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline.
What is the SMILES notation for 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline?
The canonical SMILES for 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline is COc1ccc([N+](=O)[O-])c(NC(C)Cc2ccc(C)s2)c1.
What is the InChIKey of 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline?
The InChIKey is JASPLTMUKHPLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10(8-13-6-4-11(2)21-13)16-14-9-12(20-3)5-7-15(14)17(18)19/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline?
5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline has a molecular weight of 306.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline is sourced from PubChem (CID 79033713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).