1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

C14H18BrN3O2 — CID 104634404

IUPAC1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C14H18BrN3O2/c1-2-7-19-9-12(16)14-17-13(20-18-14)8-10-3-5-11(15)6-4-10/h3-6,12H,2,7-9,16H2,1H3
InChIKeyZQENWZBOAPGUJI-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.85
Rot. Bonds7

About 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634404) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634404
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C14H18BrN3O2/c1-2-7-19-9-12(16)14-17-13(20-18-14)8-10-3-5-11(15)6-4-10/h3-6,12H,2,7-9,16H2,1H3
InChIKeyZQENWZBOAPGUJI-UHFFFAOYSA-N
XLogP2.85
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
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

1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634360
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634320
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-propoxyethanamine
CID 104634245
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635319
1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634478
1-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 113435486
1-[5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634267
1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 114212437
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 107974498
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634440
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634361
1-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634479

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634404) is 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is ZQENWZBOAPGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-2-7-19-9-12(16)14-17-13(20-18-14)8-10-3-5-11(15)6-4-10/h3-6,12H,2,7-9,16H2,1H3.
What are the key properties of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 340.22 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 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).