2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine

C13H15BrN2OS — CID 51110679

IUPAC2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine
SMILESCN(CCOc1ccc(Br)cc1)Cc1cscn1
InChIInChI=1S/C13H15BrN2OS/c1-16(8-12-9-18-10-15-12)6-7-17-13-4-2-11(14)3-5-13/h2-5,9-10H,6-8H2,1H3
InChIKeyCMKXUGIRJVQXFJ-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.42
Rot. Bonds6

About 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine

2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine (PubChem CID 51110679) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine
PubChem CID51110679
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine
SMILESCN(CCOc1ccc(Br)cc1)Cc1cscn1
InChIInChI=1S/C13H15BrN2OS/c1-16(8-12-9-18-10-15-12)6-7-17-13-4-2-11(14)3-5-13/h2-5,9-10H,6-8H2,1H3
InChIKeyCMKXUGIRJVQXFJ-UHFFFAOYSA-N
XLogP3.42
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-(2-chloroethyl)-N-methylethanamine
CID 63386918
N-[2-(4-bromophenoxy)ethyl]-N-methylformamide
CID 64992570
2-(4-bromophenoxy)-N-[(2-chlorophenyl)methyl]-N-methylethanamine
CID 60646418
N'-[2-(4-bromophenoxy)ethyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62593126
N-[2-(4-bromophenoxy)ethyl]-3-methoxy-N-methylpropan-1-amine
CID 60970554
4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazole
CID 142639749
5-[methyl(1,3-thiazol-4-ylmethyl)amino]pentan-1-ol
CID 62228232
2-(4-bromophenoxy)-N-methyl-N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 18087749
N'-methyl-N-phenyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 55087775
3-[2-(4-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 94231255
N'-hydroxy-5-[methyl(1,3-thiazol-4-ylmethyl)amino]pentanimidamide
CID 76912814
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 64996041

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The IUPAC name of 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine (CID 51110679) is 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine is CN(CCOc1ccc(Br)cc1)Cc1cscn1.
What is the InChIKey of 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The InChIKey is CMKXUGIRJVQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-16(8-12-9-18-10-15-12)6-7-17-13-4-2-11(14)3-5-13/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine?
2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine has a molecular weight of 327.25 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine is sourced from PubChem (CID 51110679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).