N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

C14H17BrN2O2S — CID 63058523

IUPACN-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCc1cscn1
InChIInChI=1S/C14H17BrN2O2S/c1-18-6-5-16-7-11-3-2-4-13(15)14(11)19-8-12-9-20-10-17-12/h2-4,9-10,16H,5-8H2,1H3
InChIKeyQKSJCORXLGLDSG-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.22
Rot. Bonds8

About N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63058523) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID63058523
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC NameN-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCc1cscn1
InChIInChI=1S/C14H17BrN2O2S/c1-18-6-5-16-7-11-3-2-4-13(15)14(11)19-8-12-9-20-10-17-12/h2-4,9-10,16H,5-8H2,1H3
InChIKeyQKSJCORXLGLDSG-UHFFFAOYSA-N
XLogP3.22
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine 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

N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060308
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795
N-[[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390714
2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 63829529
N-[[3-fluoro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 115955351
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411
N-[[3-bromo-2-(oxan-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058877

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 63058523) is N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Br)c1OCc1cscn1.
What is the InChIKey of N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is QKSJCORXLGLDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-18-6-5-16-7-11-3-2-4-13(15)14(11)19-8-12-9-20-10-17-12/h2-4,9-10,16H,5-8H2,1H3.
What are the key properties of N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 357.27 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63058523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).