1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol

C13H15Cl2N3O2 — CID 66002579

IUPAC1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCC(O)(CN)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O2/c1-13(19,7-16)6-12-17-11(18-20-12)5-8-2-3-9(14)10(15)4-8/h2-4,19H,5-7,16H2,1H3
InChIKeyJEGUFNVFXCYVIE-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.22
Rot. Bonds5

About 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol

1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (PubChem CID 66002579) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
PubChem CID66002579
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
SMILESCC(O)(CN)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H15Cl2N3O2/c1-13(19,7-16)6-12-17-11(18-20-12)5-8-2-3-9(14)10(15)4-8/h2-4,19H,5-7,16H2,1H3
InChIKeyJEGUFNVFXCYVIE-UHFFFAOYSA-N
XLogP2.22
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol (CID 66002579) is 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is CC(O)(CN)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
The InChIKey is JEGUFNVFXCYVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2/c1-13(19,7-16)6-12-17-11(18-20-12)5-8-2-3-9(14)10(15)4-8/h2-4,19H,5-7,16H2,1H3.
What are the key properties of 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol?
1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol has a molecular weight of 316.19 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 66002579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).