3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine

C12H14BrN3O — CID 81073510

IUPAC3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(CN)Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3O/c1-8(7-14)5-11-15-12(16-17-11)9-3-2-4-10(13)6-9/h2-4,6,8H,5,7,14H2,1H3
InChIKeyJUFSMUHFNGKJMM-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.64
Rot. Bonds4

About 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine

3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 81073510) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID81073510
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCC(CN)Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3O/c1-8(7-14)5-11-15-12(16-17-11)9-3-2-4-10(13)6-9/h2-4,6,8H,5,7,14H2,1H3
InChIKeyJUFSMUHFNGKJMM-UHFFFAOYSA-N
XLogP2.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348390
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
2-amino-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167316
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-N-ethylethanamine
CID 63348066
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073046
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072848

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 81073510) is 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CC(CN)Cc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is JUFSMUHFNGKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(7-14)5-11-15-12(16-17-11)9-3-2-4-10(13)6-9/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 296.17 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 81073510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).