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

C12H14BrN3O2 — CID 113296181

IUPAC2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCOc1cc(Br)ccc1-c1nc(C(C)CN)no1
InChIInChI=1S/C12H14BrN3O2/c1-7(6-14)11-15-12(18-16-11)9-4-3-8(13)5-10(9)17-2/h3-5,7H,6,14H2,1-2H3
InChIKeyUMRRNKIZSILXHL-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.57
Rot. Bonds4

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

2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 113296181) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID113296181
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCOc1cc(Br)ccc1-c1nc(C(C)CN)no1
InChIInChI=1S/C12H14BrN3O2/c1-7(6-14)11-15-12(18-16-11)9-4-3-8(13)5-10(9)17-2/h3-5,7H,6,14H2,1-2H3
InChIKeyUMRRNKIZSILXHL-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62653150
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115370000
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
2-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55101961
5-(5-bromo-2-methoxyphenyl)-3-(1-chlorobutyl)-1,2,4-oxadiazole
CID 112742049
2-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 62653143
2-[4-(5-bromo-2-methoxyphenyl)-6-methylpyrimidin-2-yl]propan-1-amine
CID 116892702
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62651517
1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634789
3-(1-chloroethyl)-5-(2,4-dibromophenyl)-1,2,4-oxadiazole
CID 107939307
5-[3-(1-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136966610

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 113296181) is 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is COc1cc(Br)ccc1-c1nc(C(C)CN)no1.
What is the InChIKey of 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is UMRRNKIZSILXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7(6-14)11-15-12(18-16-11)9-4-3-8(13)5-10(9)17-2/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 312.17 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 113296181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).