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

C13H16BrN3O — CID 114015423

IUPAC1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCc1ccc(-c2noc(C(N)C(C)C)n2)c(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-7(2)11(15)13-16-12(17-18-13)9-5-4-8(3)6-10(9)14/h4-7,11H,15H2,1-3H3
InChIKeyUSGWKWNKSGMWPH-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.46
Rot. Bonds3

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

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 114015423) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID114015423
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCc1ccc(-c2noc(C(N)C(C)C)n2)c(Br)c1
InChIInChI=1S/C13H16BrN3O/c1-7(2)11(15)13-16-12(17-18-13)9-5-4-8(3)6-10(9)14/h4-7,11H,15H2,1-3H3
InChIKeyUSGWKWNKSGMWPH-UHFFFAOYSA-N
XLogP3.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107915239
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104881068
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
CID 107915033
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107915063
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 107915209
(1R)-1-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96782248
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
CID 107915847
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62690337

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 114015423) is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is Cc1ccc(-c2noc(C(N)C(C)C)n2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is USGWKWNKSGMWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-7(2)11(15)13-16-12(17-18-13)9-5-4-8(3)6-10(9)14/h4-7,11H,15H2,1-3H3.
What are the key properties of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 310.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 114015423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).