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

C14H17Cl2N3O — CID 81492195

IUPAC1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
SMILESCCNC(CC)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C14H17Cl2N3O/c1-3-10(17-4-2)8-13-18-14(19-20-13)9-5-6-11(15)12(16)7-9/h5-7,10,17H,3-4,8H2,1-2H3
InChIKeyVFCNBKLYHDXUPG-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.97
Rot. Bonds6

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

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine (PubChem CID 81492195) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
PubChem CID81492195
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
SMILESCCNC(CC)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C14H17Cl2N3O/c1-3-10(17-4-2)8-13-18-14(19-20-13)9-5-6-11(15)12(16)7-9/h5-7,10,17H,3-4,8H2,1-2H3
InChIKeyVFCNBKLYHDXUPG-UHFFFAOYSA-N
XLogP3.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 63350475
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 115568616
N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methoxypropan-2-amine
CID 63347697
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
N-ethyl-1-methoxy-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63348588
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
N-ethyl-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106793455
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3,3-dimethylbutan-2-amine
CID 63347420
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine (CID 81492195) is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine is CCNC(CC)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
The InChIKey is VFCNBKLYHDXUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-3-10(17-4-2)8-13-18-14(19-20-13)9-5-6-11(15)12(16)7-9/h5-7,10,17H,3-4,8H2,1-2H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine?
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine is sourced from PubChem (CID 81492195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).