2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole

C13H15BrN2O — CID 62856536

IUPAC2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(Cc2cccc(C)c2)o1
InChIInChI=1S/C13H15BrN2O/c1-3-11(14)13-16-15-12(17-13)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyYBFYCOZLDBJJHK-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.81
Rot. Bonds4

About 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole

2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 62856536) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
PubChem CID62856536
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(Cc2cccc(C)c2)o1
InChIInChI=1S/C13H15BrN2O/c1-3-11(14)13-16-15-12(17-13)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyYBFYCOZLDBJJHK-UHFFFAOYSA-N
XLogP3.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55124583
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857911
3-methyl-4-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-2-amine
CID 67601426
2-methyl-N-[[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62388568
2-(1-bromopropyl)-5-(2-chloro-4-methylphenyl)-1,3,4-oxadiazole
CID 106860714
(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-1-ol
CID 67600608
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
1-[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857789
2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55087095
acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 142315985
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62859269
2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole (CID 62856536) is 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole is CCC(Br)c1nnc(Cc2cccc(C)c2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is YBFYCOZLDBJJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-3-11(14)13-16-15-12(17-13)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 295.18 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 62856536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).