N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C17H17N3O3 — CID 51202784

IUPACN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1ccc(-c2noc(CNc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C17H17N3O3/c1-21-13-8-9-14(15(10-13)22-2)17-19-16(23-20-17)11-18-12-6-4-3-5-7-12/h3-10,18H,11H2,1-2H3
InChIKeyPTKLLGGTYCWIAE-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.37
Rot. Bonds6

About N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 51202784) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID51202784
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOc1ccc(-c2noc(CNc3ccccc3)n2)c(OC)c1
InChIInChI=1S/C17H17N3O3/c1-21-13-8-9-14(15(10-13)22-2)17-19-16(23-20-17)11-18-12-6-4-3-5-7-12/h3-10,18H,11H2,1-2H3
InChIKeyPTKLLGGTYCWIAE-UHFFFAOYSA-N
XLogP3.37
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-ethylaniline
CID 51202885
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 51252631
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylaniline
CID 51202915
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 55680184
4-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-5-methylaniline
CID 51202901
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-3-(5-methyltetrazol-1-yl)aniline
CID 56514542
N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81261798
3-(2,4-dimethoxyphenyl)-5-[(2-ethoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 9353480
(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 92786855
3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
2,4-dimethoxy-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322786
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 86908644

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 51202784) is N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is COc1ccc(-c2noc(CNc3ccccc3)n2)c(OC)c1.
What is the InChIKey of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is PTKLLGGTYCWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-21-13-8-9-14(15(10-13)22-2)17-19-16(23-20-17)11-18-12-6-4-3-5-7-12/h3-10,18H,11H2,1-2H3.
What are the key properties of N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 311.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 51202784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).