5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C15H20BrN3O — CID 114329248

IUPAC5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCc1cc(-c2noc(CCCCCN)n2)cc(C)c1Br
InChIInChI=1S/C15H20BrN3O/c1-10-8-12(9-11(2)14(10)16)15-18-13(20-19-15)6-4-3-5-7-17/h8-9H,3-7,17H2,1-2H3
InChIKeyJFQQNXMFVNCEFE-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.79
Rot. Bonds6

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

5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 114329248) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID114329248
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCc1cc(-c2noc(CCCCCN)n2)cc(C)c1Br
InChIInChI=1S/C15H20BrN3O/c1-10-8-12(9-11(2)14(10)16)15-18-13(20-19-15)6-4-3-5-7-17/h8-9H,3-7,17H2,1-2H3
InChIKeyJFQQNXMFVNCEFE-UHFFFAOYSA-N
XLogP3.79
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
5-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103399467
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104881098
5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 62717251
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 82358645
6-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65196396
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 63093946
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107922483
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 114329248) is 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is Cc1cc(-c2noc(CCCCCN)n2)cc(C)c1Br.
What is the InChIKey of 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is JFQQNXMFVNCEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-10-8-12(9-11(2)14(10)16)15-18-13(20-19-15)6-4-3-5-7-17/h8-9H,3-7,17H2,1-2H3.
What are the key properties of 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 114329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).