6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

C15H20BrN3O — CID 104880999

IUPAC6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESCc1ccc(-c2noc(CCCCCCN)n2)cc1Br
InChIInChI=1S/C15H20BrN3O/c1-11-7-8-12(10-13(11)16)15-18-14(20-19-15)6-4-2-3-5-9-17/h7-8,10H,2-6,9,17H2,1H3
InChIKeyVDLCUIFQGSTEES-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.87
Rot. Bonds7

About 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (PubChem CID 104880999) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
PubChem CID104880999
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESCc1ccc(-c2noc(CCCCCCN)n2)cc1Br
InChIInChI=1S/C15H20BrN3O/c1-11-7-8-12(10-13(11)16)15-18-14(20-19-15)6-4-2-3-5-9-17/h7-8,10H,2-6,9,17H2,1H3
InChIKeyVDLCUIFQGSTEES-UHFFFAOYSA-N
XLogP3.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.87
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

2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 54933411
5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 114329248
5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 62717251
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104881098
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
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The IUPAC name of 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (CID 104880999) is 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.
What is the SMILES notation for 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The canonical SMILES for 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is Cc1ccc(-c2noc(CCCCCCN)n2)cc1Br.
What is the InChIKey of 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The InChIKey is VDLCUIFQGSTEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-11-7-8-12(10-13(11)16)15-18-14(20-19-15)6-4-2-3-5-9-17/h7-8,10H,2-6,9,17H2,1H3.
What are the key properties of 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is sourced from PubChem (CID 104880999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).