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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Related Compounds

2-[benzyl-[5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-yl]amino]ethanol
CID 106960309
2-[1,3-benzoxazol-2-yl(benzyl)amino]ethanol
CID 60979792
2-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106956824
5-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
CID 106957378
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-(2-phenylethyl)amino]ethanol
CID 111121817
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
2-[benzyl-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 62114609
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]ethanol
CID 106969622
3-[[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-ethylamino]propan-1-ol
CID 106958612
2-[benzyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 114450050
6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
CID 64593716
2-[(6-amino-3,5-dichloro-2-pyridinyl)-benzylamino]ethanol
CID 102757794

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).