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

C13H16BrN3O2 — CID 104634751

IUPAC1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3O2/c1-8(2)18-7-11(15)12-16-13(19-17-12)9-4-3-5-10(14)6-9/h3-6,8,11H,7,15H2,1-2H3
InChIKeyMVHUVTZEQCBUSD-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.92
Rot. Bonds5

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

1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (PubChem CID 104634751) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
PubChem CID104634751
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3O2/c1-8(2)18-7-11(15)12-16-13(19-17-12)9-4-3-5-10(14)6-9/h3-6,8,11H,7,15H2,1-2H3
InChIKeyMVHUVTZEQCBUSD-UHFFFAOYSA-N
XLogP2.92
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1-amino-2-propan-2-yloxyethyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 104634668
1-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 107940732
1-[5-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634800
1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634789
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634511
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635360
1-[5-(4-chloro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634547
1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634574
[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
CID 61325038
1-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634516
1-[5-(5-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634804
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634810

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The IUPAC name of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (CID 104634751) is 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The canonical SMILES for 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is CC(C)OCC(N)c1noc(-c2cccc(Br)c2)n1.
What is the InChIKey of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The InChIKey is MVHUVTZEQCBUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(2)18-7-11(15)12-16-13(19-17-12)9-4-3-5-10(14)6-9/h3-6,8,11H,7,15H2,1-2H3.
What are the key properties of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine has a molecular weight of 326.19 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104634751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).