N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

C12H11Cl3N2S — CID 63829145

IUPACN-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1cscn1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-7(16-4-8-5-18-6-17-8)9-2-3-10(13)12(15)11(9)14/h2-3,5-7,16H,4H2,1H3
InChIKeyJPDKLIDWXJDIPX-UHFFFAOYSA-N
MW321.66 g/mol
LogP4.95
Rot. Bonds4

About N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 63829145) has the molecular formula C12H11Cl3N2S and a molecular weight of 321.66 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID63829145
Molecular FormulaC12H11Cl3N2S
Molecular Weight321.66 g/mol
Exact Mass319.97
IUPAC NameN-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1cscn1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H11Cl3N2S/c1-7(16-4-8-5-18-6-17-8)9-2-3-10(13)12(15)11(9)14/h2-3,5-7,16H,4H2,1H3
InChIKeyJPDKLIDWXJDIPX-UHFFFAOYSA-N
XLogP4.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81375362
N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63247881
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 55170716
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412
(1S)-1-(2-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81396914
N-(1,3-thiazol-4-ylmethyl)-1-thiophen-2-ylethanamine
CID 60696751
(1S)-1-(4-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81349492
1-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 61169849
(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78921782
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 103907067
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
1-(5-methylfuran-2-yl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 60698178

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (CID 63829145) is N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is CC(NCc1cscn1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is JPDKLIDWXJDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2S/c1-7(16-4-8-5-18-6-17-8)9-2-3-10(13)12(15)11(9)14/h2-3,5-7,16H,4H2,1H3.
What are the key properties of N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 321.66 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 63829145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).