4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline

C13H18N4O2 — CID 115345427

IUPAC4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCN(C)CCc1noc(COc2ccc(N)cc2)n1
InChIInChI=1S/C13H18N4O2/c1-17(2)8-7-12-15-13(19-16-12)9-18-11-5-3-10(14)4-6-11/h3-6H,7-9,14H2,1-2H3
InChIKeySSCOEVISYMCCPI-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.33
Rot. Bonds6

About 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline

4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline (PubChem CID 115345427) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline
PubChem CID115345427
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCN(C)CCc1noc(COc2ccc(N)cc2)n1
InChIInChI=1S/C13H18N4O2/c1-17(2)8-7-12-15-13(19-16-12)9-18-11-5-3-10(14)4-6-11/h3-6H,7-9,14H2,1-2H3
InChIKeySSCOEVISYMCCPI-UHFFFAOYSA-N
XLogP1.33
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]aniline
CID 50988182
4-fluoro-N-[2-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765729
3,5-dimethoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765669
5-[(4-aminophenoxy)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790240
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanamine
CID 54931052
N-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenylacetamide
CID 50765647
4-[(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 116807402
N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2-dimethylbenzenesulfonamide
CID 53056183
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzamide
CID 53055730
2,6-difluoro-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzamide
CID 50765620
4-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63770811

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The IUPAC name of 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline (CID 115345427) is 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline.
What is the SMILES notation for 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The canonical SMILES for 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline is CN(C)CCc1noc(COc2ccc(N)cc2)n1.
What is the InChIKey of 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The InChIKey is SSCOEVISYMCCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-17(2)8-7-12-15-13(19-16-12)9-18-11-5-3-10(14)4-6-11/h3-6H,7-9,14H2,1-2H3.
What are the key properties of 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline?
4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline has a molecular weight of 262.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]aniline is sourced from PubChem (CID 115345427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).