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

C12H13BrClN3O — CID 107992758

IUPACN-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C12H13BrClN3O/c1-7(2)15-6-11-16-12(18-17-11)8-3-4-10(14)9(13)5-8/h3-5,7,15H,6H2,1-2H3
InChIKeyDBDYGXZVSMTINE-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.65
Rot. Bonds4

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

N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 107992758) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID107992758
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC NameN-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C12H13BrClN3O/c1-7(2)15-6-11-16-12(18-17-11)8-3-4-10(14)9(13)5-8/h3-5,7,15H,6H2,1-2H3
InChIKeyDBDYGXZVSMTINE-UHFFFAOYSA-N
XLogP3.65
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 55065816
N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 114022908
N-[[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62343759
1-[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879923
N-[[5-(2,5-dichlorothiophen-3-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 114021751
N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114365441
N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 104879940
N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 113337362
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 107992698
[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 2726656
N-[[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 63023761
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107993066

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 107992758) is N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is CC(C)NCc1noc(-c2ccc(Cl)c(Br)c2)n1.
What is the InChIKey of N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is DBDYGXZVSMTINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-7(2)15-6-11-16-12(18-17-11)8-3-4-10(14)9(13)5-8/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 330.61 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 N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 107992758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).