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

C13H16BrN3O — CID 115078997

IUPAC1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(Cc2ccccc2Br)n1
InChIInChI=1S/C13H16BrN3O/c1-9(15-2)7-12-16-13(18-17-12)8-10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3
InChIKeyFQVOOKPXXOECGI-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.57
Rot. Bonds5

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

1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 115078997) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID115078997
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(Cc2ccccc2Br)n1
InChIInChI=1S/C13H16BrN3O/c1-9(15-2)7-12-16-13(18-17-12)8-10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3
InChIKeyFQVOOKPXXOECGI-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
[2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318498
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115004592
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 62828441
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349792
1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867011
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740542
1-[5-[1-(2-bromophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868882
2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113391089
N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-2-naphthalen-1-ylacetamide;hydrochloride
CID 120864901
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867262
1-[5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866815

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 115078997) is 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(Cc2ccccc2Br)n1.
What is the InChIKey of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is FQVOOKPXXOECGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(15-2)7-12-16-13(18-17-12)8-10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 310.19 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 115078997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).