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

C16H22BrN3O — CID 107916319

IUPAC2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCc1ccc(-c2noc(CC(CN)CC(C)C)n2)cc1Br
InChIInChI=1S/C16H22BrN3O/c1-10(2)6-12(9-18)7-15-19-16(20-21-15)13-5-4-11(3)14(17)8-13/h4-5,8,10,12H,6-7,9,18H2,1-3H3
InChIKeyJBVLBPKROAKLTO-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.97
Rot. Bonds6

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

2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (PubChem CID 107916319) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
PubChem CID107916319
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
SMILESCc1ccc(-c2noc(CC(CN)CC(C)C)n2)cc1Br
InChIInChI=1S/C16H22BrN3O/c1-10(2)6-12(9-18)7-15-19-16(20-21-15)13-5-4-11(3)14(17)8-13/h4-5,8,10,12H,6-7,9,18H2,1-3H3
InChIKeyJBVLBPKROAKLTO-UHFFFAOYSA-N
XLogP3.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916087
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 104881013
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
4-[5-[2-(aminomethyl)-4-methylpentyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810169
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107917833
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
CID 107916218
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 107915804

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The IUPAC name of 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine (CID 107916319) is 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine.
What is the SMILES notation for 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The canonical SMILES for 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine is Cc1ccc(-c2noc(CC(CN)CC(C)C)n2)cc1Br.
What is the InChIKey of 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
The InChIKey is JBVLBPKROAKLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-10(2)6-12(9-18)7-15-19-16(20-21-15)13-5-4-11(3)14(17)8-13/h4-5,8,10,12H,6-7,9,18H2,1-3H3.
What are the key properties of 2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine?
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.97, 6 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]methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 107916319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).