N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline

C15H18N2O2S — CID 61334760

IUPACN-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
SMILESCCc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2C)s1
InChIInChI=1S/C15H18N2O2S/c1-4-13-7-8-15(20-13)11(3)16-14-9-12(17(18)19)6-5-10(14)2/h5-9,11,16H,4H2,1-3H3
InChIKeyXDRLINDRVNUZHT-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.70
Rot. Bonds5

About N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline

N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline (PubChem CID 61334760) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
PubChem CID61334760
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
SMILESCCc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2C)s1
InChIInChI=1S/C15H18N2O2S/c1-4-13-7-8-15(20-13)11(3)16-14-9-12(17(18)19)6-5-10(14)2/h5-9,11,16H,4H2,1-3H3
InChIKeyXDRLINDRVNUZHT-UHFFFAOYSA-N
XLogP4.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.70
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

N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
N-ethyl-2-(2-methyl-5-nitroanilino)propanamide
CID 55023374
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline
CID 82864654
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylaniline
CID 55186067
N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 43718530
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43718517
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
4-bromo-2-[1-(5-ethylthiophen-2-yl)ethylamino]benzonitrile
CID 107797583

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline (CID 61334760) is N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline is CCc1ccc(C(C)Nc2cc([N+](=O)[O-])ccc2C)s1.
What is the InChIKey of N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline?
The InChIKey is XDRLINDRVNUZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-13-7-8-15(20-13)11(3)16-14-9-12(17(18)19)6-5-10(14)2/h5-9,11,16H,4H2,1-3H3.
What are the key properties of N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline?
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline has a molecular weight of 290.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline is sourced from PubChem (CID 61334760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).