1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C12H14BrN3O2 — CID 61323783

IUPAC1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2ccc(OC)c(Br)c2)n1
InChIInChI=1S/C12H14BrN3O2/c1-3-9(14)11-15-12(18-16-11)7-4-5-10(17-2)8(13)6-7/h4-6,9H,3,14H2,1-2H3
InChIKeyDGUIOTDUPXMVMJ-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.92
Rot. Bonds4

About 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 61323783) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID61323783
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2ccc(OC)c(Br)c2)n1
InChIInChI=1S/C12H14BrN3O2/c1-3-9(14)11-15-12(18-16-11)7-4-5-10(17-2)8(13)6-7/h4-6,9H,3,14H2,1-2H3
InChIKeyDGUIOTDUPXMVMJ-UHFFFAOYSA-N
XLogP2.92
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 61323783) is 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CCC(N)c1noc(-c2ccc(OC)c(Br)c2)n1.
What is the InChIKey of 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is DGUIOTDUPXMVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-3-9(14)11-15-12(18-16-11)7-4-5-10(17-2)8(13)6-7/h4-6,9H,3,14H2,1-2H3.
What are the key properties of 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 312.17 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 61323783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).