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

C12H14BrN3O — CID 107983725

IUPAC1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2cccc(C)c2Br)n1
InChIInChI=1S/C12H14BrN3O/c1-3-9(14)11-15-12(17-16-11)8-6-4-5-7(2)10(8)13/h4-6,9H,3,14H2,1-2H3
InChIKeyKHFSZWCQNMVHDY-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.22
Rot. Bonds3

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

1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 107983725) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID107983725
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2cccc(C)c2Br)n1
InChIInChI=1S/C12H14BrN3O/c1-3-9(14)11-15-12(17-16-11)8-6-4-5-7(2)10(8)13/h4-6,9H,3,14H2,1-2H3
InChIKeyKHFSZWCQNMVHDY-UHFFFAOYSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 107983725) is 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CCC(N)c1noc(-c2cccc(C)c2Br)n1.
What is the InChIKey of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is KHFSZWCQNMVHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-3-9(14)11-15-12(17-16-11)8-6-4-5-7(2)10(8)13/h4-6,9H,3,14H2,1-2H3.
What are the key properties of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 296.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 107983725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).