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

C14H17Cl2N3O — CID 62047964

IUPAC4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,17)7-6-13-18-12(19-20-13)8-9-10(15)4-3-5-11(9)16/h3-5H,6-8,17H2,1-2H3
InChIKeyPPXKNDUTJYZBHM-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.64
Rot. Bonds5

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

4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine (PubChem CID 62047964) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
PubChem CID62047964
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,17)7-6-13-18-12(19-20-13)8-9-10(15)4-3-5-11(9)16/h3-5H,6-8,17H2,1-2H3
InChIKeyPPXKNDUTJYZBHM-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63351142
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63349427
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63349341
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345558
2-methyl-4-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62049822
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 63758295
4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 115345411
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349429
2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62472533

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The IUPAC name of 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine (CID 62047964) is 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The canonical SMILES for 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine is CC(C)(N)CCc1nc(Cc2c(Cl)cccc2Cl)no1.
What is the InChIKey of 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The InChIKey is PPXKNDUTJYZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-14(2,17)7-6-13-18-12(19-20-13)8-9-10(15)4-3-5-11(9)16/h3-5H,6-8,17H2,1-2H3.
What are the key properties of 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine is sourced from PubChem (CID 62047964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).