2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline

C14H15ClN2O2S — CID 63541187

IUPAC2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
SMILESCc1cc(C(C)Nc2c(Cl)cccc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C14H15ClN2O2S/c1-8-7-11(10(3)20-8)9(2)16-14-12(15)5-4-6-13(14)17(18)19/h4-7,9,16H,1-3H3
InChIKeyYWOYLRUDICQLRX-UHFFFAOYSA-N
MW310.81 g/mol
LogP5.10
Rot. Bonds4

About 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline

2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline (PubChem CID 63541187) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
PubChem CID63541187
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
SMILESCc1cc(C(C)Nc2c(Cl)cccc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C14H15ClN2O2S/c1-8-7-11(10(3)20-8)9(2)16-14-12(15)5-4-6-13(14)17(18)19/h4-7,9,16H,1-3H3
InChIKeyYWOYLRUDICQLRX-UHFFFAOYSA-N
XLogP5.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 55.10
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-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965062
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
CID 62531621
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
CID 43733090
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306216
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79173859
4-bromo-2,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43126565
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333720
2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
CID 106231232

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline?
The IUPAC name of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline (CID 63541187) is 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline?
The canonical SMILES for 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline is Cc1cc(C(C)Nc2c(Cl)cccc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline?
The InChIKey is YWOYLRUDICQLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8-7-11(10(3)20-8)9(2)16-14-12(15)5-4-6-13(14)17(18)19/h4-7,9,16H,1-3H3.
What are the key properties of 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline?
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline has a molecular weight of 310.81 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline is sourced from PubChem (CID 63541187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).