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

C14H17Cl2N3O — CID 82688930

IUPAC4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-9(8-17)2-5-14-18-13(19-20-14)6-10-3-4-11(15)7-12(10)16/h3-4,7,9H,2,5-6,8,17H2,1H3
InChIKeyORODWKLAOODFEX-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.49
Rot. Bonds6

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

4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 82688930) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID82688930
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC(CN)CCc1nc(Cc2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-9(8-17)2-5-14-18-13(19-20-14)6-10-3-4-11(15)7-12(10)16/h3-4,7,9H,2,5-6,8,17H2,1H3
InChIKeyORODWKLAOODFEX-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43452603
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43452580
2-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62328475
3-[(2,4-dichlorophenyl)methyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 62594490
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43452599
(1S)-1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900000
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43470442
3-[(2,4-dichlorophenyl)methyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 3903686
2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 82688095
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346217
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345077
4-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 103442754

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 82688930) is 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CC(CN)CCc1nc(Cc2ccc(Cl)cc2Cl)no1.
What is the InChIKey of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is ORODWKLAOODFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-9(8-17)2-5-14-18-13(19-20-14)6-10-3-4-11(15)7-12(10)16/h3-4,7,9H,2,5-6,8,17H2,1H3.
What are the key properties of 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 314.22 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 82688930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).