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

C13H16BrN3O — CID 55118702

IUPAC1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H16BrN3O/c1-3-11(15-2)13-16-12(17-18-13)8-9-6-4-5-7-10(9)14/h4-7,11,15H,3,8H2,1-2H3
InChIKeyIPVKWGXZNZZKAW-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.09
Rot. Bonds5

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

1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 55118702) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
PubChem CID55118702
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H16BrN3O/c1-3-11(15-2)13-16-12(17-18-13)8-9-6-4-5-7-10(9)14/h4-7,11,15H,3,8H2,1-2H3
InChIKeyIPVKWGXZNZZKAW-UHFFFAOYSA-N
XLogP3.09
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352544
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62828439
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 55118607
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
3-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
CID 62828779
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349792
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 62828441
2-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 55123446
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63344609
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 82471879
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
N-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62473448

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (CID 55118702) is 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is CCC(NC)c1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is IPVKWGXZNZZKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-11(15-2)13-16-12(17-18-13)8-9-6-4-5-7-10(9)14/h4-7,11,15H,3,8H2,1-2H3.
What are the key properties of 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 55118702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).