5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine

C12H13Cl2N3O — CID 106957184

IUPAC5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC(Nc1nnc(CCCl)o1)c1cccc(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-8(9-3-2-4-10(14)7-9)15-12-17-16-11(18-12)5-6-13/h2-4,7-8H,5-6H2,1H3,(H,15,17)
InChIKeyFUTSQLNYIRXMLE-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.68
Rot. Bonds5

About 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106957184) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID106957184
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCC(Nc1nnc(CCCl)o1)c1cccc(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c1-8(9-3-2-4-10(14)7-9)15-12-17-16-11(18-12)5-6-13/h2-4,7-8H,5-6H2,1H3,(H,15,17)
InChIKeyFUTSQLNYIRXMLE-UHFFFAOYSA-N
XLogP3.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(tert-butylamino)methyl]-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106971203
N-[1-(3-chlorophenyl)ethyl]-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971199
5-(2-chloroethyl)-N-(1-thiophen-3-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106957575
N-[1-(3-chlorophenyl)ethyl]-5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106971201
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
CID 72848841
3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074
5-(methylaminomethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 137343503
[3-[1-(3-chlorophenyl)ethylamino]phenyl]methanol
CID 43715072
N-[1-(3-chlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43101592
N-[1-(3-fluorophenyl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970761

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine (CID 106957184) is 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine is CC(Nc1nnc(CCCl)o1)c1cccc(Cl)c1.
What is the InChIKey of 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is FUTSQLNYIRXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-8(9-3-2-4-10(14)7-9)15-12-17-16-11(18-12)5-6-13/h2-4,7-8H,5-6H2,1H3,(H,15,17).
What are the key properties of 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 286.16 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).