1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine

C13H15Cl2N3O — CID 107917723

IUPAC1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O/c1-7(2)11(16)6-12-17-13(18-19-12)8-3-9(14)5-10(15)4-8/h3-5,7,11H,6,16H2,1-2H3
InChIKeyLUPIQNYPVLRLIV-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.57
Rot. Bonds4

About 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine

1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (PubChem CID 107917723) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
PubChem CID107917723
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O/c1-7(2)11(16)6-12-17-13(18-19-12)8-3-9(14)5-10(15)4-8/h3-5,7,11H,6,16H2,1-2H3
InChIKeyLUPIQNYPVLRLIV-UHFFFAOYSA-N
XLogP3.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107917796
(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107917833
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 114015751
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548765
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
1-cyclopropyl-2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 107918247
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63350773
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159
1-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104880712
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106523876
[3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117377957
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63351142

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The IUPAC name of 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (CID 107917723) is 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is CC(C)C(N)Cc1nc(-c2cc(Cl)cc(Cl)c2)no1.
What is the InChIKey of 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The InChIKey is LUPIQNYPVLRLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-7(2)11(16)6-12-17-13(18-19-12)8-3-9(14)5-10(15)4-8/h3-5,7,11H,6,16H2,1-2H3.
What are the key properties of 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine has a molecular weight of 300.19 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 107917723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).