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

C12H14ClN3O — CID 107565281

IUPAC(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O/c1-2-5-10(14)12-15-11(16-17-12)8-6-3-4-7-9(8)13/h3-4,6-7,10H,2,5,14H2,1H3/t10-/m0/s1
InChIKeyGYAFPAAGDJTWLN-JTQLQIEISA-N
MW251.72 g/mol
LogP3.19
Rot. Bonds4

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

(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 107565281) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID107565281
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@H](N)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O/c1-2-5-10(14)12-15-11(16-17-12)8-6-3-4-7-9(8)13/h3-4,6-7,10H,2,5,14H2,1H3/t10-/m0/s1
InChIKeyGYAFPAAGDJTWLN-JTQLQIEISA-N
XLogP3.19
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103442618
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62099258
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539787
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222995
(1S,2R)-1-amino-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 94352485
(1S)-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565554
1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63352599
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630127
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63352336

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 107565281) is (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC[C@H](N)c1nc(-c2ccccc2Cl)no1.
What is the InChIKey of (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is GYAFPAAGDJTWLN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-5-10(14)12-15-11(16-17-12)8-6-3-4-7-9(8)13/h3-4,6-7,10H,2,5,14H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 251.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 107565281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).