2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine

C14H17BrClN3O2 — CID 104637389

IUPAC2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine
SMILESCC(C)OCC(C)(N)c1noc(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C14H17BrClN3O2/c1-8(2)20-7-14(3,17)13-18-12(21-19-13)10-5-4-9(15)6-11(10)16/h4-6,8H,7,17H2,1-3H3
InChIKeyYFXHYYXTQVLZQF-UHFFFAOYSA-N
MW374.67 g/mol
LogP3.75
Rot. Bonds5

About 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine

2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine (PubChem CID 104637389) has the molecular formula C14H17BrClN3O2 and a molecular weight of 374.67 g/mol. Its IUPAC name is 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine
PubChem CID104637389
Molecular FormulaC14H17BrClN3O2
Molecular Weight374.67 g/mol
Exact Mass373.02
IUPAC Name2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine
SMILESCC(C)OCC(C)(N)c1noc(-c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C14H17BrClN3O2/c1-8(2)20-7-14(3,17)13-18-12(21-19-13)10-5-4-9(15)6-11(10)16/h4-6,8H,7,17H2,1-3H3
InChIKeyYFXHYYXTQVLZQF-UHFFFAOYSA-N
XLogP3.75
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine?
The IUPAC name of 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine (CID 104637389) is 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine.
What is the SMILES notation for 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine?
The canonical SMILES for 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine is CC(C)OCC(C)(N)c1noc(-c2ccc(Br)cc2Cl)n1.
What is the InChIKey of 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine?
The InChIKey is YFXHYYXTQVLZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O2/c1-8(2)20-7-14(3,17)13-18-12(21-19-13)10-5-4-9(15)6-11(10)16/h4-6,8H,7,17H2,1-3H3.
What are the key properties of 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine?
2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine has a molecular weight of 374.67 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine is sourced from PubChem (CID 104637389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).