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

C16H22BrN3O — CID 103083259

IUPAC6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
SMILESCc1cc(Br)ccc1-c1noc(C(C)CCCC(C)N)n1
InChIInChI=1S/C16H22BrN3O/c1-10(5-4-6-12(3)18)16-19-15(20-21-16)14-8-7-13(17)9-11(14)2/h7-10,12H,4-6,18H2,1-3H3
InChIKeyMIKZZTXCDDWXIQ-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.43
Rot. Bonds6

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

6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine (PubChem CID 103083259) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine.

Molecular Properties

Compound Name6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
PubChem CID103083259
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
SMILESCc1cc(Br)ccc1-c1noc(C(C)CCCC(C)N)n1
InChIInChI=1S/C16H22BrN3O/c1-10(5-4-6-12(3)18)16-19-15(20-21-16)14-8-7-13(17)9-11(14)2/h7-10,12H,4-6,18H2,1-3H3
InChIKeyMIKZZTXCDDWXIQ-UHFFFAOYSA-N
XLogP4.43
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
6-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65286212
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 112751512
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 103083370
(1R)-1-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96782248

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The IUPAC name of 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine (CID 103083259) is 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine.
What is the SMILES notation for 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The canonical SMILES for 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine is Cc1cc(Br)ccc1-c1noc(C(C)CCCC(C)N)n1.
What is the InChIKey of 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
The InChIKey is MIKZZTXCDDWXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-10(5-4-6-12(3)18)16-19-15(20-21-16)14-8-7-13(17)9-11(14)2/h7-10,12H,4-6,18H2,1-3H3.
What are the key properties of 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine?
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine is sourced from PubChem (CID 103083259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).