5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine

C12H22ClN3O — CID 107819573

IUPAC5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCC(CC)CNc1nnc(CCCl)o1
InChIInChI=1S/C12H22ClN3O/c1-3-5-6-10(4-2)9-14-12-16-15-11(17-12)7-8-13/h10H,3-9H2,1-2H3,(H,14,16)
InChIKeyASSDIOFIDJHSNL-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.48
Rot. Bonds9

About 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine (PubChem CID 107819573) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
PubChem CID107819573
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCC(CC)CNc1nnc(CCCl)o1
InChIInChI=1S/C12H22ClN3O/c1-3-5-6-10(4-2)9-14-12-16-15-11(17-12)7-8-13/h10H,3-9H2,1-2H3,(H,14,16)
InChIKeyASSDIOFIDJHSNL-UHFFFAOYSA-N
XLogP3.48
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2-aminoethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
CID 107819587
5-(ethylaminomethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
CID 107819593
N-(2-ethylhexyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107819590
5-(1-aminoethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine
CID 107819595
2-(2-chloroethyl)-5-heptan-3-yl-1,3,4-oxadiazole
CID 43513193
2-(2-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513170
N-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]methanesulfonamide
CID 106956708
5-(2-chloroethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957280
4-(chloromethyl)-N-(2-ethylhexyl)aniline
CID 65026136
5-(chloromethyl)-N-(2,3,3-trimethylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958380
2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]-N-(2-methylpropyl)propanamide
CID 106958401
N-[2-(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)ethyl]-2-methylpropan-2-amine
CID 55043742

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine (CID 107819573) is 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine is CCCCC(CC)CNc1nnc(CCCl)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is ASSDIOFIDJHSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-3-5-6-10(4-2)9-14-12-16-15-11(17-12)7-8-13/h10H,3-9H2,1-2H3,(H,14,16).
What are the key properties of 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 259.78 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(2-ethylhexyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107819573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).