N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine

C12H12BrClN2S — CID 81498822

IUPACN-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESClc1ccc(CNCCc2cscn2)c(Br)c1
InChIInChI=1S/C12H12BrClN2S/c13-12-5-10(14)2-1-9(12)6-15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,6H2
InChIKeyZHOGNGCJXNOWLH-UHFFFAOYSA-N
MW331.67 g/mol
LogP3.89
Rot. Bonds5

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

N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 81498822) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID81498822
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC NameN-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESClc1ccc(CNCCc2cscn2)c(Br)c1
InChIInChI=1S/C12H12BrClN2S/c13-12-5-10(14)2-1-9(12)6-15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,6H2
InChIKeyZHOGNGCJXNOWLH-UHFFFAOYSA-N
XLogP3.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)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

5-bromo-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 79713294
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 102835791
2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 63829529
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
5-methoxy-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 63829548
N-[(5-chlorofuran-2-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63831322
N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711
3-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]naphthalen-2-amine
CID 63824853
5-methoxy-2-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 113305341
N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115742344
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 81498822) is N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is Clc1ccc(CNCCc2cscn2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is ZHOGNGCJXNOWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c13-12-5-10(14)2-1-9(12)6-15-4-3-11-7-17-8-16-11/h1-2,5,7-8,15H,3-4,6H2.
What are the key properties of N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 331.67 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 81498822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).