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

C13H16BrN3O — CID 113396982

IUPAC3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C13H16BrN3O/c1-9-8-10(5-6-11(9)14)13-17-16-12(18-13)4-3-7-15-2/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyKXIDLZMDFSUGAT-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.96
Rot. Bonds5

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

3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 113396982) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID113396982
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2ccc(Br)c(C)c2)o1
InChIInChI=1S/C13H16BrN3O/c1-9-8-10(5-6-11(9)14)13-17-16-12(18-13)4-3-7-15-2/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyKXIDLZMDFSUGAT-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62138343
3-[5-(5-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 65309448
3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55039266
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107993066
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136902
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 81284146
3-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 107952642
N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164297
3-[5-(5-chlorofuran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 106689598

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (CID 113396982) is 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1nnc(-c2ccc(Br)c(C)c2)o1.
What is the InChIKey of 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is KXIDLZMDFSUGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9-8-10(5-6-11(9)14)13-17-16-12(18-13)4-3-7-15-2/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 113396982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).