5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine

C11H18ClN3O2 — CID 106957758

IUPAC5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine
SMILESCN(CC1CCCOC1)c1nnc(CCCl)o1
InChIInChI=1S/C11H18ClN3O2/c1-15(7-9-3-2-6-16-8-9)11-14-13-10(17-11)4-5-12/h9H,2-8H2,1H3
InChIKeyLJHTVIGEJAIHSG-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.71
Rot. Bonds5

About 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957758) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957758
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine
SMILESCN(CC1CCCOC1)c1nnc(CCCl)o1
InChIInChI=1S/C11H18ClN3O2/c1-15(7-9-3-2-6-16-8-9)11-14-13-10(17-11)4-5-12/h9H,2-8H2,1H3
InChIKeyLJHTVIGEJAIHSG-UHFFFAOYSA-N
XLogP1.71
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-N-(cyclopentylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957705
5-(2-chloroethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106957071
N,N-dimethyl-1-[(3R)-oxan-3-yl]methanamine
CID 175701227
N-(cyclohexylmethyl)-N-methyl-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106959848
N-methyl-N-(oxan-3-ylmethyl)hydroxylamine
CID 82594564
N-(cyclobutylmethyl)-N-methyl-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960675
5-N,1-dimethyl-5-N-(oxan-3-ylmethyl)-3-propylpyrazole-4,5-diamine
CID 66017153
6-chloro-4-N-ethyl-2-N-methyl-2-N-(oxan-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80846060
N,3-dimethyl-N-(oxan-3-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 133320854
5-(1-chloroethyl)-N-(cyclobutylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957580
5-(2-chloroethyl)-N-(2-ethoxyethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 106958155
2-(2-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513170

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine (CID 106957758) is 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine is CN(CC1CCCOC1)c1nnc(CCCl)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is LJHTVIGEJAIHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-15(7-9-3-2-6-16-8-9)11-14-13-10(17-11)4-5-12/h9H,2-8H2,1H3.
What are the key properties of 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 259.74 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-methyl-N-(oxan-3-ylmethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).