2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol

C13H16ClN3O2 — CID 106957491

IUPAC2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
SMILESOCCN(Cc1ccccc1)c1nnc(CCCl)o1
InChIInChI=1S/C13H16ClN3O2/c14-7-6-12-15-16-13(19-12)17(8-9-18)10-11-4-2-1-3-5-11/h1-5,18H,6-10H2
InChIKeyQMQCTZPPXMNYRP-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.85
Rot. Bonds7

About 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol

2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol (PubChem CID 106957491) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
PubChem CID106957491
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol
SMILESOCCN(Cc1ccccc1)c1nnc(CCCl)o1
InChIInChI=1S/C13H16ClN3O2/c14-7-6-12-15-16-13(19-12)17(8-9-18)10-11-4-2-1-3-5-11/h1-5,18H,6-10H2
InChIKeyQMQCTZPPXMNYRP-UHFFFAOYSA-N
XLogP1.85
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol?
The IUPAC name of 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol (CID 106957491) is 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol is OCCN(Cc1ccccc1)c1nnc(CCCl)o1.
What is the InChIKey of 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol?
The InChIKey is QMQCTZPPXMNYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-7-6-12-15-16-13(19-12)17(8-9-18)10-11-4-2-1-3-5-11/h1-5,18H,6-10H2.
What are the key properties of 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol?
2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol has a molecular weight of 281.74 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethanol is sourced from PubChem (CID 106957491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).