N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine

C13H15IN2O2 — CID 113378029

IUPACN-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(Oc2cccc(I)c2)n1
InChIInChI=1S/C13H15IN2O2/c1-2-6-15-8-11-9-17-13(16-11)18-12-5-3-4-10(14)7-12/h3-5,7,9,15H,2,6,8H2,1H3
InChIKeyMXEYEWKEGVGPJS-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.57
Rot. Bonds6

About N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine

N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 113378029) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID113378029
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC NameN-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1coc(Oc2cccc(I)c2)n1
InChIInChI=1S/C13H15IN2O2/c1-2-6-15-8-11-9-17-13(16-11)18-12-5-3-4-10(14)7-12/h3-5,7,9,15H,2,6,8H2,1H3
InChIKeyMXEYEWKEGVGPJS-UHFFFAOYSA-N
XLogP3.57
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-bromo-3,5-dimethylphenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 107725754
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-[[5-[(3-iodophenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 55077107
4-(3-iodophenoxy)-N-propylpyrimidin-2-amine
CID 80881871
N-[[2-(3-fluoro-4-methylphenoxy)-1,3-oxazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107170711
N-[[6-(propylaminomethyl)-2-pyridinyl]methyl]propan-1-amine
CID 11501840
6-(3-iodophenoxy)-2-methyl-N-propylpyrimidin-4-amine
CID 80881036
2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine
CID 103066884
[2-(3-fluorophenoxy)-1,3-oxazol-4-yl]methanol
CID 45157027
N-[[6-(4-ethylphenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62298336
5-chloro-4-(3-iodophenoxy)-N-propylpyrimidin-2-amine
CID 80881200
1-[2-(1,3-benzodioxol-5-yloxy)-1,3-oxazol-4-yl]-N-methylmethanamine
CID 113377970

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 113378029) is N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1coc(Oc2cccc(I)c2)n1.
What is the InChIKey of N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is MXEYEWKEGVGPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-2-6-15-8-11-9-17-13(16-11)18-12-5-3-4-10(14)7-12/h3-5,7,9,15H,2,6,8H2,1H3.
What are the key properties of N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 358.18 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 113378029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).