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

C15H20BrN3O — CID 104881013

IUPAC2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCc1ccc(-c2noc(C(CN)CC(C)C)n2)cc1Br
InChIInChI=1S/C15H20BrN3O/c1-9(2)6-12(8-17)15-18-14(19-20-15)11-5-4-10(3)13(16)7-11/h4-5,7,9,12H,6,8,17H2,1-3H3
InChIKeyAVZSWOBJDNUMQE-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.90
Rot. Bonds5

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

2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (PubChem CID 104881013) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
PubChem CID104881013
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCc1ccc(-c2noc(C(CN)CC(C)C)n2)cc1Br
InChIInChI=1S/C15H20BrN3O/c1-9(2)6-12(8-17)15-18-14(19-20-15)11-5-4-10(3)13(16)7-11/h4-5,7,9,12H,6,8,17H2,1-3H3
InChIKeyAVZSWOBJDNUMQE-UHFFFAOYSA-N
XLogP3.90
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107916279
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 107916206
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 107916283
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 106789676
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 136984423

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The IUPAC name of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (CID 104881013) is 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.
What is the SMILES notation for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The canonical SMILES for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is Cc1ccc(-c2noc(C(CN)CC(C)C)n2)cc1Br.
What is the InChIKey of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The InChIKey is AVZSWOBJDNUMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-9(2)6-12(8-17)15-18-14(19-20-15)11-5-4-10(3)13(16)7-11/h4-5,7,9,12H,6,8,17H2,1-3H3.
What are the key properties of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 104881013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).