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

C14H18BrN3O — CID 107983727

IUPAC1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
SMILESCc1cccc(-c2nc(C(N)C(C)(C)C)no2)c1Br
InChIInChI=1S/C14H18BrN3O/c1-8-6-5-7-9(10(8)15)13-17-12(18-19-13)11(16)14(2,3)4/h5-7,11H,16H2,1-4H3
InChIKeyMUUXSGBLFXASOH-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.85
Rot. Bonds2

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

1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine (PubChem CID 107983727) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
PubChem CID107983727
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
SMILESCc1cccc(-c2nc(C(N)C(C)(C)C)no2)c1Br
InChIInChI=1S/C14H18BrN3O/c1-8-6-5-7-9(10(8)15)13-17-12(18-19-13)11(16)14(2,3)4/h5-7,11H,16H2,1-4H3
InChIKeyMUUXSGBLFXASOH-UHFFFAOYSA-N
XLogP3.85
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107983725
1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 61323620
2-amino-2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 114024025
1-[5-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 61324636
2,2-dimethyl-1-[5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62920689
1-[5-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 61325448
1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61326456
1-[5-(3-ethyl-6-methylpyridazin-4-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 104672137
2,2-dimethyl-1-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 61326280
5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 107983761
2-amino-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633412
2,2-dimethyl-1-[5-(3-propoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62920036

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine (CID 107983727) is 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine is Cc1cccc(-c2nc(C(N)C(C)(C)C)no2)c1Br.
What is the InChIKey of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is MUUXSGBLFXASOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-8-6-5-7-9(10(8)15)13-17-12(18-19-13)11(16)14(2,3)4/h5-7,11H,16H2,1-4H3.
What are the key properties of 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 107983727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).