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

C13H16ClN3O2 — CID 117452342

IUPAC[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(-c2noc(CN)n2)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H16ClN3O2/c1-7(2)9-4-8(14)5-10(12(9)18-3)13-16-11(6-15)19-17-13/h4-5,7H,6,15H2,1-3H3
InChIKeyJYGWEJGXGBGGPG-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.98
Rot. Bonds4

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

[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117452342) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117452342
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(-c2noc(CN)n2)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H16ClN3O2/c1-7(2)9-4-8(14)5-10(12(9)18-3)13-16-11(6-15)19-17-13/h4-5,7H,6,15H2,1-3H3
InChIKeyJYGWEJGXGBGGPG-UHFFFAOYSA-N
XLogP2.98
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444259
[3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117455960
[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
[3-(4-chloro-2,3-dimethoxy-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117455967
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-ethylphenol
CID 136942298
[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
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
CID 136952236
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
[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-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117452342) is [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1c(-c2noc(CN)n2)cc(Cl)cc1C(C)C.
What is the InChIKey of [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is JYGWEJGXGBGGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-7(2)9-4-8(14)5-10(12(9)18-3)13-16-11(6-15)19-17-13/h4-5,7H,6,15H2,1-3H3.
What are the key properties of [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 281.74 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117452342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).