2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

C13H15ClN2O2S — CID 115923135

IUPAC2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCOc1cc(Cl)c(NC(C)c2cscn2)cc1OC
InChIInChI=1S/C13H15ClN2O2S/c1-8(11-6-19-7-15-11)16-10-5-13(18-3)12(17-2)4-9(10)14/h4-8,16H,1-3H3
InChIKeyHAECRFXXSCSEKW-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.99
Rot. Bonds5

About 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 115923135) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID115923135
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCOc1cc(Cl)c(NC(C)c2cscn2)cc1OC
InChIInChI=1S/C13H15ClN2O2S/c1-8(11-6-19-7-15-11)16-10-5-13(18-3)12(17-2)4-9(10)14/h4-8,16H,1-3H3
InChIKeyHAECRFXXSCSEKW-UHFFFAOYSA-N
XLogP3.99
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486866
2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
CID 43712475
2-(methoxymethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 115928988
4-methoxy-N-[1-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 115922887
4-chloro-2,5-dimethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 43192168
1-(1,3-thiazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 115878914
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482
2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 113486843
5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 102852908
N-methyl-1-(1,3-thiazol-4-yl)ethanamine
CID 46784246
4-fluoro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 115916752
2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline
CID 115923136

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (CID 115923135) is 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is COc1cc(Cl)c(NC(C)c2cscn2)cc1OC.
What is the InChIKey of 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is HAECRFXXSCSEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-8(11-6-19-7-15-11)16-10-5-13(18-3)12(17-2)4-9(10)14/h4-8,16H,1-3H3.
What are the key properties of 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 298.80 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-dimethoxy-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 115923135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).