[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine

C12H13BrN2OS — CID 83134833

IUPAC[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
SMILESCc1cc(OCc2csc(CN)n2)ccc1Br
InChIInChI=1S/C12H13BrN2OS/c1-8-4-10(2-3-11(8)13)16-6-9-7-17-12(5-14)15-9/h2-4,7H,5-6,14H2,1H3
InChIKeyHCGPSFUBNCPRPB-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.25
Rot. Bonds4

About [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine

[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine (PubChem CID 83134833) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
PubChem CID83134833
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
SMILESCc1cc(OCc2csc(CN)n2)ccc1Br
InChIInChI=1S/C12H13BrN2OS/c1-8-4-10(2-3-11(8)13)16-6-9-7-17-12(5-14)15-9/h2-4,7H,5-6,14H2,1H3
InChIKeyHCGPSFUBNCPRPB-UHFFFAOYSA-N
XLogP3.25
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine with MolForge

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Related Compounds

N-[[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 83135292
[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methanamine
CID 62484343
2-ethyl-4-[(4-fluoro-3-methylphenoxy)methyl]-1,3-thiazole
CID 81422379
2-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazole
CID 115318324
[4-[(4-propylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
CID 62548421
4-[(4-bromo-3-methylphenoxy)methyl]pyrimidin-2-amine
CID 112751405
[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine
CID 62450878
1-[4-[(4-bromo-3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 107726525
[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]-1,3-thiazol-2-yl]methanamine
CID 62452340
2-[(4-bromo-3-methylphenoxy)methyl]-4-methoxy-6-methylpyridine
CID 83133204
[6-[(4-bromo-3-methylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 83140991
[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine
CID 83135141

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine (CID 83134833) is [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine is Cc1cc(OCc2csc(CN)n2)ccc1Br.
What is the InChIKey of [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine?
The InChIKey is HCGPSFUBNCPRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8-4-10(2-3-11(8)13)16-6-9-7-17-12(5-14)15-9/h2-4,7H,5-6,14H2,1H3.
What are the key properties of [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine?
[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine has a molecular weight of 313.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 83134833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).