1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine

C11H12BrN3O — CID 115004592

IUPAC1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCC(N)c1noc(Cc2ccccc2Br)n1
InChIInChI=1S/C11H12BrN3O/c1-7(13)11-14-10(16-15-11)6-8-4-2-3-5-9(8)12/h2-5,7H,6,13H2,1H3
InChIKeyJAPQSQCNIGQLBH-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.44
Rot. Bonds3

About 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine

1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 115004592) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID115004592
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCC(N)c1noc(Cc2ccccc2Br)n1
InChIInChI=1S/C11H12BrN3O/c1-7(13)11-14-10(16-15-11)6-8-4-2-3-5-9(8)12/h2-5,7H,6,13H2,1H3
InChIKeyJAPQSQCNIGQLBH-UHFFFAOYSA-N
XLogP2.44
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61324180
1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61326226
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
1-[5-(furan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 115004180
2-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenol
CID 80740766
2-methoxy-1-[5-(naphthalen-1-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633735
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62828439
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 62828441
1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634478
5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 53140950
(2S)-2-amino-1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
CID 67585921
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349792

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine (CID 115004592) is 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine is CC(N)c1noc(Cc2ccccc2Br)n1.
What is the InChIKey of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is JAPQSQCNIGQLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-7(13)11-14-10(16-15-11)6-8-4-2-3-5-9(8)12/h2-5,7H,6,13H2,1H3.
What are the key properties of 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine?
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 282.14 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 115004592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).