2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole

C13H15ClN2O — CID 62365336

IUPAC2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCc1cccc(CCc2nnc(CCCl)o2)c1
InChIInChI=1S/C13H15ClN2O/c1-10-3-2-4-11(9-10)5-6-12-15-16-13(17-12)7-8-14/h2-4,9H,5-8H2,1H3
InChIKeyOPCCOUSEWYKBJR-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.94
Rot. Bonds5

About 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole

2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole (PubChem CID 62365336) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole
PubChem CID62365336
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole
SMILESCc1cccc(CCc2nnc(CCCl)o2)c1
InChIInChI=1S/C13H15ClN2O/c1-10-3-2-4-11(9-10)5-6-12-15-16-13(17-12)7-8-14/h2-4,9H,5-8H2,1H3
InChIKeyOPCCOUSEWYKBJR-UHFFFAOYSA-N
XLogP2.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole 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

2-chloro-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
CID 63386259
2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine
CID 28752287
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
2-methyl-N-[[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62388568
3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole
CID 63385719
3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 115215880
2-(3-methylphenyl)ethanolate
CID 142208639
N-methyl-2-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62365728
3-methyl-4-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butan-2-amine
CID 67601426
2-bromo-5-[2-(3-methylphenyl)ethyl]-1,3,4-thiadiazole
CID 63384132
2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39420176
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole (CID 62365336) is 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole is Cc1cccc(CCc2nnc(CCCl)o2)c1.
What is the InChIKey of 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole?
The InChIKey is OPCCOUSEWYKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10-3-2-4-11(9-10)5-6-12-15-16-13(17-12)7-8-14/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole has a molecular weight of 250.73 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-[2-(3-methylphenyl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 62365336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).