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

C13H14ClN3O2 — CID 106474272

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1CCOCC1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H14ClN3O2/c14-9-3-1-8(2-4-9)12-16-13(19-17-12)10-7-18-6-5-11(10)15/h1-4,10-11H,5-7,15H2
InChIKeyKOLULGRGLVDCJS-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.22
Rot. Bonds2

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

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (PubChem CID 106474272) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
PubChem CID106474272
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESNC1CCOCC1c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H14ClN3O2/c14-9-3-1-8(2-4-9)12-16-13(19-17-12)10-7-18-6-5-11(10)15/h1-4,10-11H,5-7,15H2
InChIKeyKOLULGRGLVDCJS-UHFFFAOYSA-N
XLogP2.22
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106819970
3-(3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazol-5-yl)oxan-4-amine
CID 106474611
3-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)oxan-4-amine
CID 106474360
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66239287
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66239289
3-[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106474675
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 107918226
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 106474338
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474069
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63347506
2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 107917827
N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)oxan-4-amine
CID 106474300

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine (CID 106474272) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is NC1CCOCC1c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The InChIKey is KOLULGRGLVDCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-9-3-1-8(2-4-9)12-16-13(19-17-12)10-7-18-6-5-11(10)15/h1-4,10-11H,5-7,15H2.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine has a molecular weight of 279.73 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine is sourced from PubChem (CID 106474272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).