2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine

C13H16ClN3O — CID 82891184

IUPAC2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2cc(Cl)ccc2C)o1
InChIInChI=1S/C13H16ClN3O/c1-3-15-7-6-12-16-17-13(18-12)11-8-10(14)5-4-9(11)2/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKMCHYYVLIFWTAI-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.85
Rot. Bonds5

About 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine

2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (PubChem CID 82891184) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
PubChem CID82891184
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
SMILESCCNCCc1nnc(-c2cc(Cl)ccc2C)o1
InChIInChI=1S/C13H16ClN3O/c1-3-15-7-6-12-16-17-13(18-12)11-8-10(14)5-4-9(11)2/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKMCHYYVLIFWTAI-UHFFFAOYSA-N
XLogP2.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 55043736
3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 82890807
2-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163779
2-[5-(5-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 55043927
2-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62275958
N-[[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 82890496
N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 114026372
N-ethyl-2-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 62164993
2-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163424
N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
3-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55039360
2-[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65183095

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine (CID 82891184) is 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is CCNCCc1nnc(-c2cc(Cl)ccc2C)o1.
What is the InChIKey of 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
The InChIKey is KMCHYYVLIFWTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-15-7-6-12-16-17-13(18-12)11-8-10(14)5-4-9(11)2/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine?
2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine has a molecular weight of 265.74 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine is sourced from PubChem (CID 82891184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).