4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol

C12H14ClN3O2 — CID 106956869

IUPAC4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nnc(CCCl)o2)cc1
InChIInChI=1S/C12H14ClN3O2/c13-7-5-11-15-16-12(18-11)14-8-6-9-1-3-10(17)4-2-9/h1-4,17H,5-8H2,(H,14,16)
InChIKeyQKADGIFIEXDHDQ-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.21
Rot. Bonds6

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

4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol (PubChem CID 106956869) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
PubChem CID106956869
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nnc(CCCl)o2)cc1
InChIInChI=1S/C12H14ClN3O2/c13-7-5-11-15-16-12(18-11)14-8-6-9-1-3-10(17)4-2-9/h1-4,17H,5-8H2,(H,14,16)
InChIKeyQKADGIFIEXDHDQ-UHFFFAOYSA-N
XLogP2.21
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
CID 110456522
5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106957536
5-(2-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052181
5-(2-chloroethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106413122
2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate
CID 106958370
N-[2-(4-chlorophenyl)ethyl]-5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-amine
CID 110456533
N-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]methanesulfonamide
CID 106956708
N-[2-(4-chlorophenyl)ethyl]-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970408
5-[(tert-butylamino)methyl]-N-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966361
N-[2-(4-methoxyphenyl)ethyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966531
5-(2-chloroethyl)-N-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106956817
5-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106969561

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol (CID 106956869) is 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nnc(CCCl)o2)cc1.
What is the InChIKey of 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol?
The InChIKey is QKADGIFIEXDHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-7-5-11-15-16-12(18-11)14-8-6-9-1-3-10(17)4-2-9/h1-4,17H,5-8H2,(H,14,16).
What are the key properties of 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol?
4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol has a molecular weight of 267.72 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 106956869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).