[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C12H14ClN3O3 — CID 117455960

IUPAC[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(Cl)cc(-c2noc(CN)n2)c(C)c1OC
InChIInChI=1S/C12H14ClN3O3/c1-6-7(12-15-9(5-14)19-16-12)4-8(13)11(18-3)10(6)17-2/h4H,5,14H2,1-3H3
InChIKeyCEUNWUCVRMXSBH-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.17
Rot. Bonds4

About [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117455960) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117455960
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(Cl)cc(-c2noc(CN)n2)c(C)c1OC
InChIInChI=1S/C12H14ClN3O3/c1-6-7(12-15-9(5-14)19-16-12)4-8(13)11(18-3)10(6)17-2/h4H,5,14H2,1-3H3
InChIKeyCEUNWUCVRMXSBH-UHFFFAOYSA-N
XLogP2.17
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-chloro-2,3-dimethoxy-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117455967
[3-(3-chloro-5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117387065
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 117385228
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117427190
[3-(3-chloro-6-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397354
[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117452342
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
[3-(2,3-dimethoxy-4,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412435
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117455960) is [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1c(Cl)cc(-c2noc(CN)n2)c(C)c1OC.
What is the InChIKey of [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is CEUNWUCVRMXSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-6-7(12-15-9(5-14)19-16-12)4-8(13)11(18-3)10(6)17-2/h4H,5,14H2,1-3H3.
What are the key properties of [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 283.72 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117455960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).