N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine

C15H18N2O2S — CID 79802209

IUPACN-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])cc1)c1cscc1C
InChIInChI=1S/C15H18N2O2S/c1-3-16-15(14-10-20-9-11(14)2)8-12-4-6-13(7-5-12)17(18)19/h4-7,9-10,15-16H,3,8H2,1-2H3
InChIKeyPWOIIFVRALEPBM-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.86
Rot. Bonds6

About N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine

N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine (PubChem CID 79802209) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine
PubChem CID79802209
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])cc1)c1cscc1C
InChIInChI=1S/C15H18N2O2S/c1-3-16-15(14-10-20-9-11(14)2)8-12-4-6-13(7-5-12)17(18)19/h4-7,9-10,15-16H,3,8H2,1-2H3
InChIKeyPWOIIFVRALEPBM-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine
CID 107962847
N-ethyl-1-(3-methylphenyl)-2-(4-nitrophenyl)ethanamine
CID 61064478
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845
N-ethyl-2-(3-methoxyphenyl)-1-(4-methylthiophen-3-yl)ethanamine
CID 79802298
N-ethyl-2-(5-fluoro-2-methylphenyl)-1-(4-methylthiophen-3-yl)ethanamine
CID 105374183
N-ethyl-4-methyl-1-(4-nitrophenyl)hexan-2-amine
CID 114875092
N-[2-(3,4-dichlorophenyl)-1-(4-methylthiophen-3-yl)ethyl]propan-1-amine
CID 79808186
1-(2,2-dimethylcyclopropyl)-N-ethyl-2-(4-nitrophenyl)ethanamine
CID 107001864
1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
CID 171150478
1-(2-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064826
1-(2-bromophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064825
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine (CID 79802209) is N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine is CCNC(Cc1ccc([N+](=O)[O-])cc1)c1cscc1C.
What is the InChIKey of N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine?
The InChIKey is PWOIIFVRALEPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-16-15(14-10-20-9-11(14)2)8-12-4-6-13(7-5-12)17(18)19/h4-7,9-10,15-16H,3,8H2,1-2H3.
What are the key properties of N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine?
N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine has a molecular weight of 290.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 79802209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).