N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

C13H13Cl3N2S — CID 55170716

IUPACN-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1ncsc1CNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H13Cl3N2S/c1-7(17-5-11-8(2)18-6-19-11)9-3-4-10(14)13(16)12(9)15/h3-4,6-7,17H,5H2,1-2H3
InChIKeyKMFXWYKTWCAHNT-UHFFFAOYSA-N
MW335.69 g/mol
LogP5.26
Rot. Bonds4

About N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine

N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 55170716) has the molecular formula C13H13Cl3N2S and a molecular weight of 335.69 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID55170716
Molecular FormulaC13H13Cl3N2S
Molecular Weight335.69 g/mol
Exact Mass333.99
IUPAC NameN-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1ncsc1CNC(C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H13Cl3N2S/c1-7(17-5-11-8(2)18-6-19-11)9-3-4-10(14)13(16)12(9)15/h3-4,6-7,17H,5H2,1-2H3
InChIKeyKMFXWYKTWCAHNT-UHFFFAOYSA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.69
LogP ≤ 55.26
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

N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412
(1S)-1-(2-bromophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81383017
N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63829145
1-(2,4-dichlorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 63279983
1-(3-chlorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 55170713
(1S)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398219
1-(1,3-dimethylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 65197135
5-fluoro-N,N-dimethyl-2-[1-[(4-methyl-1,3-thiazol-5-yl)methylamino]ethyl]aniline
CID 75427897
(2S)-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butan-2-amine
CID 95377617
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 63280230
(1R)-1-(furan-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81403760
1-(furan-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63280404

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 55170716) is N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is Cc1ncsc1CNC(C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is KMFXWYKTWCAHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2S/c1-7(17-5-11-8(2)18-6-19-11)9-3-4-10(14)13(16)12(9)15/h3-4,6-7,17H,5H2,1-2H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 335.69 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 55170716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).