1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine

C14H17Cl2N3O — CID 63351142

IUPAC1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-8(2)12(17)7-14-18-13(19-20-14)6-9-10(15)4-3-5-11(9)16/h3-5,8,12H,6-7,17H2,1-2H3
InChIKeyGPTOBJBENPKQKA-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.49
Rot. Bonds5

About 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine

1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (PubChem CID 63351142) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
PubChem CID63351142
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-8(2)12(17)7-14-18-13(19-20-14)6-9-10(15)4-3-5-11(9)16/h3-5,8,12H,6-7,17H2,1-2H3
InChIKeyGPTOBJBENPKQKA-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63349427
(1R)-1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901558
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349429
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63349341
4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62047964
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63350383
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345558
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350532
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104880512
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 55200671

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The IUPAC name of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (CID 63351142) is 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is CC(C)C(N)Cc1nc(Cc2c(Cl)cccc2Cl)no1.
What is the InChIKey of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The InChIKey is GPTOBJBENPKQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-8(2)12(17)7-14-18-13(19-20-14)6-9-10(15)4-3-5-11(9)16/h3-5,8,12H,6-7,17H2,1-2H3.
What are the key properties of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 63351142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).