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

C14H18BrN3O — CID 104881068

IUPAC1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C14H18BrN3O/c1-3-4-5-12(16)14-17-13(18-19-14)10-7-6-9(2)8-11(10)15/h6-8,12H,3-5,16H2,1-2H3
InChIKeyVYCWVPZFIOTPCG-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.00
Rot. Bonds5

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

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 104881068) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID104881068
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCCC(N)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C14H18BrN3O/c1-3-4-5-12(16)14-17-13(18-19-14)10-7-6-9(2)8-11(10)15/h6-8,12H,3-5,16H2,1-2H3
InChIKeyVYCWVPZFIOTPCG-UHFFFAOYSA-N
XLogP4.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.00
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
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107915063
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 114015423
3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
CID 107915033
1-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 63839212
1-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 113398129
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
CID 107915847
(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 104881068) is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCCC(N)c1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is VYCWVPZFIOTPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-4-5-12(16)14-17-13(18-19-14)10-7-6-9(2)8-11(10)15/h6-8,12H,3-5,16H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 4.00, 5 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]pentan-1-amine is sourced from PubChem (CID 104881068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).