4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

C12H14ClN3O — CID 39355727

IUPAC4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(CCCl)o2)cc1
InChIInChI=1S/C12H14ClN3O/c1-16(2)10-5-3-9(4-6-10)12-15-14-11(17-12)7-8-13/h3-6H,7-8H2,1-2H3
InChIKeyROFMXLONMDNGHM-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.58
Rot. Bonds4

About 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (PubChem CID 39355727) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
PubChem CID39355727
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(CCCl)o2)cc1
InChIInChI=1S/C12H14ClN3O/c1-16(2)10-5-3-9(4-6-10)12-15-14-11(17-12)7-8-13/h3-6H,7-8H2,1-2H3
InChIKeyROFMXLONMDNGHM-UHFFFAOYSA-N
XLogP2.58
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.58
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

2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285
2-(2-chloroethyl)-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
CID 43513255
N,N-dimethyl-4-[5-[4-(4-propylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 101081658
4-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 101044631
N-[4-(dimethylamino)phenyl]-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334085
2-(2-chloroethyl)-5-pyridazin-4-yl-1,3,4-oxadiazole
CID 104669988
2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
CID 62199935
2-(2-chloroethyl)-5-quinolin-6-yl-1,3,4-oxadiazole
CID 62850239

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (CID 39355727) is 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nnc(CCCl)o2)cc1.
What is the InChIKey of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is ROFMXLONMDNGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-16(2)10-5-3-9(4-6-10)12-15-14-11(17-12)7-8-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 251.72 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 39355727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).