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

C16H22BrN3O — CID 107916218

IUPAC1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
SMILESCc1ccc(-c2noc(CC(N)CC(C)(C)C)n2)cc1Br
InChIInChI=1S/C16H22BrN3O/c1-10-5-6-11(7-13(10)17)15-19-14(21-20-15)8-12(18)9-16(2,3)4/h5-7,12H,8-9,18H2,1-4H3
InChIKeyWPPUEKCNCNQJLZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.11
Rot. Bonds4

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

1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine (PubChem CID 107916218) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
PubChem CID107916218
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
SMILESCc1ccc(-c2noc(CC(N)CC(C)(C)C)n2)cc1Br
InChIInChI=1S/C16H22BrN3O/c1-10-5-6-11(7-13(10)17)15-19-14(21-20-15)8-12(18)9-16(2,3)4/h5-7,12H,8-9,18H2,1-4H3
InChIKeyWPPUEKCNCNQJLZ-UHFFFAOYSA-N
XLogP4.11
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
3-[5-(2-amino-4,4-dimethylpentyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921078
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 107915804
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104881027
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 107916355
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 107916312

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine?
The IUPAC name of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine (CID 107916218) is 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine?
The canonical SMILES for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine is Cc1ccc(-c2noc(CC(N)CC(C)(C)C)n2)cc1Br.
What is the InChIKey of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine?
The InChIKey is WPPUEKCNCNQJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-10-5-6-11(7-13(10)17)15-19-14(21-20-15)8-12(18)9-16(2,3)4/h5-7,12H,8-9,18H2,1-4H3.
What are the key properties of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine?
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 107916218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).