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

C13H17BrClN3O — CID 120868063

IUPAC1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(C)c(Br)c2)n1.Cl
InChIInChI=1S/C13H16BrN3O.ClH/c1-8-4-5-10(7-11(8)14)13-16-12(17-18-13)6-9(2)15-3;/h4-5,7,9,15H,6H2,1-3H3;1H
InChIKeyCYFVTGLMWHFRBF-UHFFFAOYSA-N
MW346.66 g/mol
LogP3.38
Rot. Bonds4

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

1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120868063) has the molecular formula C13H17BrClN3O and a molecular weight of 346.66 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120868063
Molecular FormulaC13H17BrClN3O
Molecular Weight346.66 g/mol
Exact Mass345.02
IUPAC Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccc(C)c(Br)c2)n1.Cl
InChIInChI=1S/C13H16BrN3O.ClH/c1-8-4-5-10(7-11(8)14)13-16-12(17-18-13)6-9(2)15-3;/h4-5,7,9,15H,6H2,1-3H3;1H
InChIKeyCYFVTGLMWHFRBF-UHFFFAOYSA-N
XLogP3.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
N-methyl-1-[5-(4-methyl-3-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120866360
N-[2-methyl-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120864944
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81476585
2-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 81476100
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
N-cyclopentyl-2-methyl-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide;hydrochloride
CID 120866549
1-[5-(1H-indazol-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 167764183
N-methyl-1-[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120869514
1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865113
N-ethyl-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylaniline;hydrochloride
CID 120868223
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120868063) is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2ccc(C)c(Br)c2)n1.Cl.
What is the InChIKey of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is CYFVTGLMWHFRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O.ClH/c1-8-4-5-10(7-11(8)14)13-16-12(17-18-13)6-9(2)15-3;/h4-5,7,9,15H,6H2,1-3H3;1H.
What are the key properties of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 346.66 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120868063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).