5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine

C13H16ClN3O — CID 106957914

IUPAC5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCCc1ccccc1CNc1nnc(CCCl)o1
InChIInChI=1S/C13H16ClN3O/c1-2-10-5-3-4-6-11(10)9-15-13-17-16-12(18-13)7-8-14/h3-6H,2,7-9H2,1H3,(H,15,17)
InChIKeyLJGBGXLGLYFSSV-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.03
Rot. Bonds6

About 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106957914) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106957914
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCCc1ccccc1CNc1nnc(CCCl)o1
InChIInChI=1S/C13H16ClN3O/c1-2-10-5-3-4-6-11(10)9-15-13-17-16-12(18-13)7-8-14/h3-6H,2,7-9H2,1H3,(H,15,17)
InChIKeyLJGBGXLGLYFSSV-UHFFFAOYSA-N
XLogP3.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.03
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-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 114250926
N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine
CID 75446055
5-(2-chloroethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957280
N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957991
N-[(5-ethylfuran-2-yl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
CID 86782910
5-(2-chloroethyl)-N-(2-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956442
5-(2-aminoethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
CID 106960559
5-(aminomethyl)-N-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106966308
5-[(tert-butylamino)methyl]-N-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106968170
5-(2-chloroethyl)-N-(2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106959118
N-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]methanesulfonamide
CID 106956708

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine (CID 106957914) is 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine is CCc1ccccc1CNc1nnc(CCCl)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is LJGBGXLGLYFSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-10-5-3-4-6-11(10)9-15-13-17-16-12(18-13)7-8-14/h3-6H,2,7-9H2,1H3,(H,15,17).
What are the key properties of 5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 265.74 g/mol, XLogP of 3.03, 6 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-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).