N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine

C13H14Br2N2O2 — CID 114376121

IUPACN-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc(-c2cc(Br)ccc2Br)n1
InChIInChI=1S/C13H14Br2N2O2/c1-18-5-4-16-7-10-8-19-13(17-10)11-6-9(14)2-3-12(11)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyVMAHXKFCWWLIGS-UHFFFAOYSA-N
MW390.08 g/mol
LogP3.60
Rot. Bonds6

About N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine

N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 114376121) has the molecular formula C13H14Br2N2O2 and a molecular weight of 390.08 g/mol. Its IUPAC name is N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID114376121
Molecular FormulaC13H14Br2N2O2
Molecular Weight390.08 g/mol
Exact Mass387.94
IUPAC NameN-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc(-c2cc(Br)ccc2Br)n1
InChIInChI=1S/C13H14Br2N2O2/c1-18-5-4-16-7-10-8-19-13(17-10)11-6-9(14)2-3-12(11)15/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyVMAHXKFCWWLIGS-UHFFFAOYSA-N
XLogP3.60
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.08
LogP ≤ 53.60
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-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65293278
N-[[2-(3-bromo-4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 81487721
N-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65287872
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65287971
N-[[2-(3-bromothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65288355
N-[[5-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 114376386
N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 114376117
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65288161
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 60727772
2-methoxy-N-[(2-naphthalen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 65288455
N-[[2-(5-bromo-2-chlorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 65288466
2-methoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 60671128

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (CID 114376121) is N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1coc(-c2cc(Br)ccc2Br)n1.
What is the InChIKey of N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is VMAHXKFCWWLIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2/c1-18-5-4-16-7-10-8-19-13(17-10)11-6-9(14)2-3-12(11)15/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 390.08 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,5-dibromophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114376121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).