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

C12H13Br2N3O — CID 114022908

IUPACN-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(-c2cc(Br)cc(Br)c2)n1
InChIInChI=1S/C12H13Br2N3O/c1-7(2)15-6-11-16-12(18-17-11)8-3-9(13)5-10(14)4-8/h3-5,7,15H,6H2,1-2H3
InChIKeyVPPGEKLPQOYYLU-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.76
Rot. Bonds4

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

N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 114022908) has the molecular formula C12H13Br2N3O and a molecular weight of 375.06 g/mol. Its IUPAC name is N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID114022908
Molecular FormulaC12H13Br2N3O
Molecular Weight375.06 g/mol
Exact Mass372.94
IUPAC NameN-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1noc(-c2cc(Br)cc(Br)c2)n1
InChIInChI=1S/C12H13Br2N3O/c1-7(2)15-6-11-16-12(18-17-11)8-3-9(13)5-10(14)4-8/h3-5,7,15H,6H2,1-2H3
InChIKeyVPPGEKLPQOYYLU-UHFFFAOYSA-N
XLogP3.76
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107992758
N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 55065816
N-[[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 66126507
N-[[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62343759
N-[[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 63023761
N-[[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107974454
N-[[5-(2,5-dichlorothiophen-3-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 114021751
N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205628
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
N-[[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62342561
N-[[5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62343565
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 114022908) is N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is CC(C)NCc1noc(-c2cc(Br)cc(Br)c2)n1.
What is the InChIKey of N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is VPPGEKLPQOYYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O/c1-7(2)15-6-11-16-12(18-17-11)8-3-9(13)5-10(14)4-8/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 375.06 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 114022908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).