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

C14H17BrN2O3 — CID 65287971

IUPACN-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc(-c2ccc(OC)c(Br)c2)n1
InChIInChI=1S/C14H17BrN2O3/c1-18-6-5-16-8-11-9-20-14(17-11)10-3-4-13(19-2)12(15)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyJCJFBSXVTNFFHM-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.85
Rot. Bonds7

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

N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 65287971) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID65287971
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC NameN-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1coc(-c2ccc(OC)c(Br)c2)n1
InChIInChI=1S/C14H17BrN2O3/c1-18-6-5-16-8-11-9-20-14(17-11)10-3-4-13(19-2)12(15)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyJCJFBSXVTNFFHM-UHFFFAOYSA-N
XLogP2.85
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65293278
2-methoxy-N-[(2-naphthalen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 65288455
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
N-[[2-(3-bromothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65288355
N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288273
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
2-(3,4-dimethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56673253
2-methoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 60671128
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65288161

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (CID 65287971) is N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1coc(-c2ccc(OC)c(Br)c2)n1.
What is the InChIKey of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is JCJFBSXVTNFFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-18-6-5-16-8-11-9-20-14(17-11)10-3-4-13(19-2)12(15)7-10/h3-4,7,9,16H,5-6,8H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 341.21 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65287971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).