4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline

C13H16ClN3O — CID 54847456

IUPAC4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C13H16ClN3O/c1-3-17(4-2)11-7-5-10(6-8-11)13-15-12(9-14)18-16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyWIVIHCGHUGCTGN-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.32
Rot. Bonds5

About 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline

4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline (PubChem CID 54847456) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline
PubChem CID54847456
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2noc(CCl)n2)cc1
InChIInChI=1S/C13H16ClN3O/c1-3-17(4-2)11-7-5-10(6-8-11)13-15-12(9-14)18-16-13/h5-8H,3-4,9H2,1-2H3
InChIKeyWIVIHCGHUGCTGN-UHFFFAOYSA-N
XLogP3.32
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide
CID 25219267
4-[4-(4,6-dichloro-1,3,5-triazin-2-yl)phenyl]-N,N-diethylaniline
CID 101468768
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
N,N-dimethyl-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 50769325
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 16779156
5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
CID 137213742
5-(chloromethyl)-3-(3-methylfuran-2-yl)-1,2,4-oxadiazole
CID 104797636
N,N-diethyl-4-[5-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]aniline
CID 55509665
[4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-morpholin-4-ylmethanone
CID 25219261
2-[N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]anilino]ethanol
CID 110881468
N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 7708621

Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline?
The IUPAC name of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline (CID 54847456) is 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2noc(CCl)n2)cc1.
What is the InChIKey of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline?
The InChIKey is WIVIHCGHUGCTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-17(4-2)11-7-5-10(6-8-11)13-15-12(9-14)18-16-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline?
4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline has a molecular weight of 265.74 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N,N-diethylaniline is sourced from PubChem (CID 54847456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).