N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine

C13H14BrFN2O2 — CID 65293278

IUPACN-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C13H14BrFN2O2/c1-18-5-4-16-7-10-8-19-13(17-10)9-2-3-11(14)12(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyQRBUJYMRRRGDRH-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.98
Rot. Bonds6

About N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine

N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 65293278) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID65293278
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC NameN-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C13H14BrFN2O2/c1-18-5-4-16-7-10-8-19-13(17-10)9-2-3-11(14)12(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyQRBUJYMRRRGDRH-UHFFFAOYSA-N
XLogP2.98
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-bromo-4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 81487721
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65287971
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 60727772
N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 114376121
2-methoxy-N-[(2-naphthalen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 65288455
N-[[2-(3-bromothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65288355
N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 81307526
N-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65287872
N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 81307525
2-methoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 60671128
2-methoxy-N-[(2-thieno[3,2-b]thiophen-5-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 80740331
N-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 56781262

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (CID 65293278) is N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1coc(-c2ccc(Br)c(F)c2)n1.
What is the InChIKey of N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is QRBUJYMRRRGDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-18-5-4-16-7-10-8-19-13(17-10)9-2-3-11(14)12(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 329.17 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65293278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).