(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C13H16ClN3O — CID 29047795

IUPAC(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3O/c1-3-8(2)11(15)13-16-12(17-18-13)9-4-6-10(14)7-5-9/h4-8,11H,3,15H2,1-2H3/t8-,11-/m0/s1
InChIKeyAXHHMSXPYYAVLG-KWQFWETISA-N
MW265.74 g/mol
LogP3.44
Rot. Bonds4

About (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 29047795) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID29047795
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3O/c1-3-8(2)11(15)13-16-12(17-18-13)9-4-6-10(14)7-5-9/h4-8,11H,3,15H2,1-2H3/t8-,11-/m0/s1
InChIKeyAXHHMSXPYYAVLG-KWQFWETISA-N
XLogP3.44
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345437
2-methyl-1-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 62715364
2-methyl-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43627786
3-(4-chlorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 63773021
1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 83281006
(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900276
(1S)-1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 103399514
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
2-methyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43622133
(1S)-2-methyl-1-(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104900102

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 29047795) is (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CC[C@H](C)[C@H](N)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is AXHHMSXPYYAVLG-KWQFWETISA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-8(2)11(15)13-16-12(17-18-13)9-4-6-10(14)7-5-9/h4-8,11H,3,15H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 265.74 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 29047795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).