2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol

C7H12ClN3O2 — CID 106956824

IUPAC2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1nnc(CCl)o1
InChIInChI=1S/C7H12ClN3O2/c1-2-11(3-4-12)7-10-9-6(5-8)13-7/h12H,2-5H2,1H3
InChIKeyRMMCRVXTHRTIIS-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.63
Rot. Bonds5

About 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol

2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol (PubChem CID 106956824) has the molecular formula C7H12ClN3O2 and a molecular weight of 205.64 g/mol. Its IUPAC name is 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
PubChem CID106956824
Molecular FormulaC7H12ClN3O2
Molecular Weight205.64 g/mol
Exact Mass205.06
IUPAC Name2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1nnc(CCl)o1
InChIInChI=1S/C7H12ClN3O2/c1-2-11(3-4-12)7-10-9-6(5-8)13-7/h12H,2-5H2,1H3
InChIKeyRMMCRVXTHRTIIS-UHFFFAOYSA-N
XLogP0.63
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
CID 106958612
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106969622
2-[[5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106969630
5-(chloromethyl)-N-ethyl-N-(2-methylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958121
2-[butyl-[5-(ethylaminomethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106970325
2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-cyclopentylamino]ethanol
CID 106957161
2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106957491
2-[propyl-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106970585
2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-cyclohexylamino]ethanol
CID 106957155
5-(chloromethyl)-N-ethyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106958149
3-[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
CID 106958613
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-(2,2-difluoroethyl)amino]ethanol
CID 107495563

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol (CID 106956824) is 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol is CCN(CCO)c1nnc(CCl)o1.
What is the InChIKey of 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol?
The InChIKey is RMMCRVXTHRTIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O2/c1-2-11(3-4-12)7-10-9-6(5-8)13-7/h12H,2-5H2,1H3.
What are the key properties of 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol?
2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol has a molecular weight of 205.64 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol is sourced from PubChem (CID 106956824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).