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

C14H15Cl3N2S — CID 106038911

IUPACN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1nc(CCNC(C)c2ccc(Cl)c(Cl)c2Cl)cs1
InChIInChI=1S/C14H15Cl3N2S/c1-8(11-3-4-12(15)14(17)13(11)16)18-6-5-10-7-20-9(2)19-10/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyTYANBPBDDQVSRK-UHFFFAOYSA-N
MW349.71 g/mol
LogP5.31
Rot. Bonds5

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

N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 106038911) has the molecular formula C14H15Cl3N2S and a molecular weight of 349.71 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID106038911
Molecular FormulaC14H15Cl3N2S
Molecular Weight349.71 g/mol
Exact Mass348.00
IUPAC NameN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCc1nc(CCNC(C)c2ccc(Cl)c(Cl)c2Cl)cs1
InChIInChI=1S/C14H15Cl3N2S/c1-8(11-3-4-12(15)14(17)13(11)16)18-6-5-10-7-20-9(2)19-10/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyTYANBPBDDQVSRK-UHFFFAOYSA-N
XLogP5.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.71
LogP ≤ 55.31
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

1-(2,4-dichlorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103776206
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 103777248
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-thiophen-3-ylethanamine
CID 103777232
1-(2-methoxyphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777151
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 103777178
1-(4-iodophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777228
(1R)-1-(2-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781310
1-(furan-3-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777253
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 106038951
4-methoxy-2-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]phenol
CID 103913810
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propanenitrile
CID 106045354
2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 60760021

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine (CID 106038911) is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine is Cc1nc(CCNC(C)c2ccc(Cl)c(Cl)c2Cl)cs1.
What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is TYANBPBDDQVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2S/c1-8(11-3-4-12(15)14(17)13(11)16)18-6-5-10-7-20-9(2)19-10/h3-4,7-8,18H,5-6H2,1-2H3.
What are the key properties of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine?
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 349.71 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 106038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).