2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine

C13H16BrN3O — CID 55123446

IUPAC2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)(C)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H16BrN3O/c1-13(2,15-3)12-16-11(17-18-12)8-9-6-4-5-7-10(9)14/h4-7,15H,8H2,1-3H3
InChIKeyFKDWCWSCKAEKRJ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.88
Rot. Bonds4

About 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine

2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (PubChem CID 55123446) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
PubChem CID55123446
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)(C)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H16BrN3O/c1-13(2,15-3)12-16-11(17-18-12)8-9-6-4-5-7-10(9)14/h4-7,15H,8H2,1-3H3
InChIKeyFKDWCWSCKAEKRJ-UHFFFAOYSA-N
XLogP2.88
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The IUPAC name of 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (CID 55123446) is 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The canonical SMILES for 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is CNC(C)(C)c1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The InChIKey is FKDWCWSCKAEKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-13(2,15-3)12-16-11(17-18-12)8-9-6-4-5-7-10(9)14/h4-7,15H,8H2,1-3H3.
What are the key properties of 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine has a molecular weight of 310.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 55123446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).