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

C17H17N3O — CID 61385000

IUPACN-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESc1ccc(CCc2noc(CNc3ccccc3)n2)cc1
InChIInChI=1S/C17H17N3O/c1-3-7-14(8-4-1)11-12-16-19-17(21-20-16)13-18-15-9-5-2-6-10-15/h1-10,18H,11-13H2
InChIKeyNIXYCCZUAYGGEG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.47
Rot. Bonds6

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

N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 61385000) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID61385000
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC NameN-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESc1ccc(CCc2noc(CNc3ccccc3)n2)cc1
InChIInChI=1S/C17H17N3O/c1-3-7-14(8-4-1)11-12-16-19-17(21-20-16)13-18-15-9-5-2-6-10-15/h1-10,18H,11-13H2
InChIKeyNIXYCCZUAYGGEG-UHFFFAOYSA-N
XLogP3.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113291071
N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 119041788
N-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65130461
5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 61384973
2,2,2-trifluoro-N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79258677
2-methyl-N-[2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 61385551
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103145890
2-amino-N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 120834184
3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767874
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335871
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine;hydrochloride
CID 119947668

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 61385000) is N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is c1ccc(CCc2noc(CNc3ccccc3)n2)cc1.
What is the InChIKey of N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is NIXYCCZUAYGGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-7-14(8-4-1)11-12-16-19-17(21-20-16)13-18-15-9-5-2-6-10-15/h1-10,18H,11-13H2.
What are the key properties of N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 61385000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).