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

C14H18BrN3O — CID 103084077

IUPAC2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H18BrN3O/c1-4-12(16)9(3)14-17-13(18-19-14)11-6-5-10(15)7-8(11)2/h5-7,9,12H,4,16H2,1-3H3
InChIKeyLPVAJZBHLOUDBW-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.65
Rot. Bonds4

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

2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 103084077) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID103084077
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H18BrN3O/c1-4-12(16)9(3)14-17-13(18-19-14)11-6-5-10(15)7-8(11)2/h5-7,9,12H,4,16H2,1-3H3
InChIKeyLPVAJZBHLOUDBW-UHFFFAOYSA-N
XLogP3.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 103083370
2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 107504642
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 82802644
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 103084077) is 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(N)C(C)c1nc(-c2ccc(Br)cc2C)no1.
What is the InChIKey of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is LPVAJZBHLOUDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-12(16)9(3)14-17-13(18-19-14)11-6-5-10(15)7-8(11)2/h5-7,9,12H,4,16H2,1-3H3.
What are the key properties of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 324.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 103084077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).