1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine

C13H15BrClN3O2 — CID 104634789

IUPAC1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C13H15BrClN3O2/c1-7(2)19-6-11(16)12-17-13(20-18-12)9-4-3-8(14)5-10(9)15/h3-5,7,11H,6,16H2,1-2H3
InChIKeySAANYNDCRMEMRS-UHFFFAOYSA-N
MW360.64 g/mol
LogP3.58
Rot. Bonds5

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

1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (PubChem CID 104634789) has the molecular formula C13H15BrClN3O2 and a molecular weight of 360.64 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
PubChem CID104634789
Molecular FormulaC13H15BrClN3O2
Molecular Weight360.64 g/mol
Exact Mass359.00
IUPAC Name1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C13H15BrClN3O2/c1-7(2)19-6-11(16)12-17-13(20-18-12)9-4-3-8(14)5-10(9)15/h3-5,7,11H,6,16H2,1-2H3
InChIKeySAANYNDCRMEMRS-UHFFFAOYSA-N
XLogP3.58
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634800
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634751
1-[5-(4-chloro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634547
1-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 107940732
2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine
CID 104637389
1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634574
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634810
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634608
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634511
1-[5-(5-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634804
1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 114375359
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634361

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The IUPAC name of 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (CID 104634789) is 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The canonical SMILES for 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is CC(C)OCC(N)c1noc(-c2ccc(Br)cc2Cl)n1.
What is the InChIKey of 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The InChIKey is SAANYNDCRMEMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O2/c1-7(2)19-6-11(16)12-17-13(20-18-12)9-4-3-8(14)5-10(9)15/h3-5,7,11H,6,16H2,1-2H3.
What are the key properties of 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine has a molecular weight of 360.64 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104634789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).