4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol

C13H16BrN3O2 — CID 106391717

IUPAC4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol
SMILESCCC(NCc1noc(C)n1)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrN3O2/c1-3-11(10-6-9(14)4-5-12(10)18)15-7-13-16-8(2)19-17-13/h4-6,11,15,18H,3,7H2,1-2H3
InChIKeyWEJZSQFBVUHNCC-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.09
Rot. Bonds5

About 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol

4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol (PubChem CID 106391717) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol
PubChem CID106391717
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol
SMILESCCC(NCc1noc(C)n1)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrN3O2/c1-3-11(10-6-9(14)4-5-12(10)18)15-7-13-16-8(2)19-17-13/h4-6,11,15,18H,3,7H2,1-2H3
InChIKeyWEJZSQFBVUHNCC-UHFFFAOYSA-N
XLogP3.09
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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1-(2,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
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CID 113350444
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4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
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4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
5-methyl-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethyl]phenol
CID 114182895

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol (CID 106391717) is 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol is CCC(NCc1noc(C)n1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol?
The InChIKey is WEJZSQFBVUHNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-11(10-6-9(14)4-5-12(10)18)15-7-13-16-8(2)19-17-13/h4-6,11,15,18H,3,7H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol?
4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol has a molecular weight of 326.19 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol is sourced from PubChem (CID 106391717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).