3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline

C14H15ClN2O2S — CID 82864654

IUPAC3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline
SMILESCCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(Cl)c2)s1
InChIInChI=1S/C14H15ClN2O2S/c1-3-11-5-7-14(20-11)9(2)16-10-4-6-13(17(18)19)12(15)8-10/h4-9,16H,3H2,1-2H3
InChIKeySTMNLAYKRDURBC-UHFFFAOYSA-N
MW310.81 g/mol
LogP5.05
Rot. Bonds5

About 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline

3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline (PubChem CID 82864654) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline
PubChem CID82864654
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline
SMILESCCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(Cl)c2)s1
InChIInChI=1S/C14H15ClN2O2S/c1-3-11-5-7-14(20-11)9(2)16-10-4-6-13(17(18)19)12(15)8-10/h4-9,16H,3H2,1-2H3
InChIKeySTMNLAYKRDURBC-UHFFFAOYSA-N
XLogP5.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 55.05
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

3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylaniline
CID 55186067
3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 107572802
N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 61335118
N-[1-(5-ethylthiophen-2-yl)ethyl]naphthalen-2-amine
CID 63425907
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 61334760
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
N-[1-(5-ethylthiophen-2-yl)ethyl]-3,4-dimethoxyaniline
CID 61334130
3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 104775686
5-[1-(5-ethylthiophen-2-yl)ethylamino]-1-methylpyridin-2-one
CID 61334552
4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
CID 61333563
2,6-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 83078059

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline (CID 82864654) is 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline is CCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline?
The InChIKey is STMNLAYKRDURBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-3-11-5-7-14(20-11)9(2)16-10-4-6-13(17(18)19)12(15)8-10/h4-9,16H,3H2,1-2H3.
What are the key properties of 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline?
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline has a molecular weight of 310.81 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 82864654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).