1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine

C16H22ClN3O — CID 63347420

IUPAC1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)(C)C
InChIInChI=1S/C16H22ClN3O/c1-5-18-13(16(2,3)4)10-14-19-15(20-21-14)11-6-8-12(17)9-7-11/h6-9,13,18H,5,10H2,1-4H3
InChIKeyHVSXBQXTRNVOHI-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.96
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine

1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine (PubChem CID 63347420) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine
PubChem CID63347420
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)(C)C
InChIInChI=1S/C16H22ClN3O/c1-5-18-13(16(2,3)4)10-14-19-15(20-21-14)11-6-8-12(17)9-7-11/h6-9,13,18H,5,10H2,1-4H3
InChIKeyHVSXBQXTRNVOHI-UHFFFAOYSA-N
XLogP3.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3,3-dimethyl-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348436
N-ethyl-3,3-dimethyl-1-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65198230
N-ethyl-3,3-dimethyl-1-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350562
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 63347289
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62826780
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 63350475
1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 63718564
N-ethyl-3-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 55203186
N-ethyl-3,3-dimethyl-1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352564
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796904
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine (CID 63347420) is 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine is CCNC(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)(C)C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine?
The InChIKey is HVSXBQXTRNVOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-18-13(16(2,3)4)10-14-19-15(20-21-14)11-6-8-12(17)9-7-11/h6-9,13,18H,5,10H2,1-4H3.
What are the key properties of 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine?
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine has a molecular weight of 307.82 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 63347420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).