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

C13H12Cl3NS — CID 63247881

IUPACN-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1ccsc1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl3NS/c1-8(17-6-9-4-5-18-7-9)10-2-3-11(14)13(16)12(10)15/h2-5,7-8,17H,6H2,1H3
InChIKeyXFGQFEASXVQIBY-UHFFFAOYSA-N
MW320.67 g/mol
LogP5.56
Rot. Bonds4

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

N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 63247881) has the molecular formula C13H12Cl3NS and a molecular weight of 320.67 g/mol. Its IUPAC name is N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID63247881
Molecular FormulaC13H12Cl3NS
Molecular Weight320.67 g/mol
Exact Mass318.98
IUPAC NameN-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1ccsc1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl3NS/c1-8(17-6-9-4-5-18-7-9)10-2-3-11(14)13(16)12(10)15/h2-5,7-8,17H,6H2,1H3
InChIKeyXFGQFEASXVQIBY-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.67
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dichlorophenyl)-N-(thiophen-3-ylmethyl)ethanamine
CID 62049139
N-[(4-ethylphenyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 106899409
1-(4-chloro-3-fluorophenyl)-N-(thiophen-3-ylmethyl)ethanamine
CID 82889413
N-(1,3-thiazol-4-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63829145
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
CID 78943901
1-chloro-N-(thiophen-3-ylmethyl)propan-2-amine
CID 65025507
N-[(6-methoxy-3-pyridinyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 43770470
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 55170716
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 78922167
1-(2-methoxy-5-methylphenyl)-N-(thiophen-3-ylmethyl)ethanamine
CID 43225409
2,6-dimethyl-N-(thiophen-3-ylmethyl)heptan-4-amine
CID 63248200

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (CID 63247881) is N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is CC(NCc1ccsc1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is XFGQFEASXVQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NS/c1-8(17-6-9-4-5-18-7-9)10-2-3-11(14)13(16)12(10)15/h2-5,7-8,17H,6H2,1H3.
What are the key properties of N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 320.67 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 63247881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).