N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline

C16H20N2O2S — CID 43733090

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NC(C)c2cc(C)sc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O2S/c1-5-13-6-7-14(9-16(13)18(19)20)17-11(3)15-8-10(2)21-12(15)4/h6-9,11,17H,5H2,1-4H3
InChIKeyUNUHEXGWMUVFSL-UHFFFAOYSA-N
MW304.42 g/mol
LogP5.01
Rot. Bonds5

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline (PubChem CID 43733090) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
PubChem CID43733090
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
SMILESCCc1ccc(NC(C)c2cc(C)sc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O2S/c1-5-13-6-7-14(9-16(13)18(19)20)17-11(3)15-8-10(2)21-12(15)4/h6-9,11,17H,5H2,1-4H3
InChIKeyUNUHEXGWMUVFSL-UHFFFAOYSA-N
XLogP5.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 55.01
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

4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43733189
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
CID 62531621
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79173859
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43106448
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylaniline
CID 43104796
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N-methylbenzenesulfonamide
CID 43742464
4-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-fluoroaniline
CID 43721303
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 107281803

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline (CID 43733090) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline is CCc1ccc(NC(C)c2cc(C)sc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline?
The InChIKey is UNUHEXGWMUVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-5-13-6-7-14(9-16(13)18(19)20)17-11(3)15-8-10(2)21-12(15)4/h6-9,11,17H,5H2,1-4H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline has a molecular weight of 304.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline is sourced from PubChem (CID 43733090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).