[3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C12H12ClN3O — CID 117377957

IUPAC[3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESC=C(C)c1cc(Cl)cc(-c2noc(CN)n2)c1
InChIInChI=1S/C12H12ClN3O/c1-7(2)8-3-9(5-10(13)4-8)12-15-11(6-14)17-16-12/h3-5H,1,6,14H2,2H3
InChIKeyDENBNWFOPKGVCY-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.88
Rot. Bonds3

About [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117377957) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117377957
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name[3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESC=C(C)c1cc(Cl)cc(-c2noc(CN)n2)c1
InChIInChI=1S/C12H12ClN3O/c1-7(2)8-3-9(5-10(13)4-8)12-15-11(6-14)17-16-12/h3-5H,1,6,14H2,2H3
InChIKeyDENBNWFOPKGVCY-UHFFFAOYSA-N
XLogP2.88
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
[3-(3,5-difluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117395925
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
CID 136952236
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-ethylphenol
CID 136942298
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 114015751
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107917723
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylaniline
CID 115112711
(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107917833

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117377957) is [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is C=C(C)c1cc(Cl)cc(-c2noc(CN)n2)c1.
What is the InChIKey of [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is DENBNWFOPKGVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-7(2)8-3-9(5-10(13)4-8)12-15-11(6-14)17-16-12/h3-5H,1,6,14H2,2H3.
What are the key properties of [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 249.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-5-prop-1-en-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117377957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).