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

C15H19Cl2N3O — CID 63350906

IUPAC3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
SMILESCC(C)C(c1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(C)N
InChIInChI=1S/C15H19Cl2N3O/c1-8(2)14(9(3)18)15-19-13(20-21-15)7-10-4-5-11(16)12(17)6-10/h4-6,8-9,14H,7,18H2,1-3H3
InChIKeyAQSFONWGHOAEBZ-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.05
Rot. Bonds5

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

3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine (PubChem CID 63350906) has the molecular formula C15H19Cl2N3O and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
PubChem CID63350906
Molecular FormulaC15H19Cl2N3O
Molecular Weight328.24 g/mol
Exact Mass327.09
IUPAC Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
SMILESCC(C)C(c1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(C)N
InChIInChI=1S/C15H19Cl2N3O/c1-8(2)14(9(3)18)15-19-13(20-21-15)7-10-4-5-11(16)12(17)6-10/h4-6,8-9,14H,7,18H2,1-3H3
InChIKeyAQSFONWGHOAEBZ-UHFFFAOYSA-N
XLogP4.05
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
The IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine (CID 63350906) is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine.
What is the SMILES notation for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
The canonical SMILES for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine is CC(C)C(c1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(C)N.
What is the InChIKey of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
The InChIKey is AQSFONWGHOAEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O/c1-8(2)14(9(3)18)15-19-13(20-21-15)7-10-4-5-11(16)12(17)6-10/h4-6,8-9,14H,7,18H2,1-3H3.
What are the key properties of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine has a molecular weight of 328.24 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine is sourced from PubChem (CID 63350906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).