5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine

C12H14ClN3O — CID 106956414

IUPAC5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1ccc(Nc2nnc(C(C)Cl)o2)c(C)c1
InChIInChI=1S/C12H14ClN3O/c1-7-4-5-10(8(2)6-7)14-12-16-15-11(17-12)9(3)13/h4-6,9H,1-3H3,(H,14,16)
InChIKeyLOKWPJMXRPMGTB-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.73
Rot. Bonds3

About 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956414) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956414
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1ccc(Nc2nnc(C(C)Cl)o2)c(C)c1
InChIInChI=1S/C12H14ClN3O/c1-7-4-5-10(8(2)6-7)14-12-16-15-11(17-12)9(3)13/h4-6,9H,1-3H3,(H,14,16)
InChIKeyLOKWPJMXRPMGTB-UHFFFAOYSA-N
XLogP3.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958341
5-(1-chloroethyl)-N-(2-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 107605220
N-(4-bromo-2-chlorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956558
N-(4-bromo-2-fluorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106959002
5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106958965
5-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 155811575
5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106959040
5-[1-(ethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106967242
N-(2-bromo-5-methylphenyl)-5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106963884
N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 122395303
5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
CID 106957474
N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957945

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine (CID 106956414) is 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine is Cc1ccc(Nc2nnc(C(C)Cl)o2)c(C)c1.
What is the InChIKey of 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is LOKWPJMXRPMGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-7-4-5-10(8(2)6-7)14-12-16-15-11(17-12)9(3)13/h4-6,9H,1-3H3,(H,14,16).
What are the key properties of 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 251.72 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).