(1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C13H16ClN3O2 — CID 129450964

IUPAC(1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCCOc1ccc(Cl)cc1-c1noc([C@H](C)N)n1
InChIInChI=1S/C13H16ClN3O2/c1-3-6-18-11-5-4-9(14)7-10(11)12-16-13(8(2)15)19-17-12/h4-5,7-8H,3,6,15H2,1-2H3/t8-/m0/s1
InChIKeyFBBPUYUJFXPQPH-QMMMGPOBSA-N
MW281.74 g/mol
LogP3.20
Rot. Bonds5

About (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 129450964) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID129450964
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name(1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCCOc1ccc(Cl)cc1-c1noc([C@H](C)N)n1
InChIInChI=1S/C13H16ClN3O2/c1-3-6-18-11-5-4-9(14)7-10(11)12-16-13(8(2)15)19-17-12/h4-5,7-8H,3,6,15H2,1-2H3/t8-/m0/s1
InChIKeyFBBPUYUJFXPQPH-QMMMGPOBSA-N
XLogP3.20
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 129450963
3-(5-chloro-2-propoxyphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 102538107
(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548765
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102535616
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
5-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 19332714
1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 56810229
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 129450964) is (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is CCCOc1ccc(Cl)cc1-c1noc([C@H](C)N)n1.
What is the InChIKey of (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is FBBPUYUJFXPQPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-6-18-11-5-4-9(14)7-10(11)12-16-13(8(2)15)19-17-12/h4-5,7-8H,3,6,15H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 281.74 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 129450964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).