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

C14H18BrN3O — CID 103083454

IUPACN-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)ccc1-c1noc(CNCC(C)C)n1
InChIInChI=1S/C14H18BrN3O/c1-9(2)7-16-8-13-17-14(18-19-13)12-5-4-11(15)6-10(12)3/h4-6,9,16H,7-8H2,1-3H3
InChIKeyJUEBIWIDXBGSBJ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.55
Rot. Bonds5

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

N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103083454) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID103083454
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)ccc1-c1noc(CNCC(C)C)n1
InChIInChI=1S/C14H18BrN3O/c1-9(2)7-16-8-13-17-14(18-19-13)12-5-4-11(15)6-10(12)3/h4-6,9,16H,7-8H2,1-3H3
InChIKeyJUEBIWIDXBGSBJ-UHFFFAOYSA-N
XLogP3.55
TPSA50.95 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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
N-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 63065066
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 103083398
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanamine
CID 103084091
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 60672878
2-methyl-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672964

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (CID 103083454) is N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is Cc1cc(Br)ccc1-c1noc(CNCC(C)C)n1.
What is the InChIKey of N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is JUEBIWIDXBGSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9(2)7-16-8-13-17-14(18-19-13)12-5-4-11(15)6-10(12)3/h4-6,9,16H,7-8H2,1-3H3.
What are the key properties of N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103083454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).