1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

C17H25N3O — CID 63350491

IUPAC1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1nc(CCc2ccccc2)no1
InChIInChI=1S/C17H25N3O/c1-3-12-18-15(4-2)13-17-19-16(20-21-17)11-10-14-8-6-5-7-9-14/h5-9,15,18H,3-4,10-13H2,1-2H3
InChIKeyWCFVKNZGKNECJK-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.18
Rot. Bonds9

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

1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 63350491) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID63350491
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1nc(CCc2ccccc2)no1
InChIInChI=1S/C17H25N3O/c1-3-12-18-15(4-2)13-17-19-16(20-21-17)11-10-14-8-6-5-7-9-14/h5-9,15,18H,3-4,10-13H2,1-2H3
InChIKeyWCFVKNZGKNECJK-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-propyl-1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352276
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350181
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63350604
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65093902
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine;hydrochloride
CID 119947668
1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-propylbutan-2-amine
CID 63347724
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethyl-3-methoxypropan-2-amine
CID 63347485
1-methoxy-N-propyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63352401
5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 61384973
2-methyl-N-[2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 61385551
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350334
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 63350491) is 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(CC)Cc1nc(CCc2ccccc2)no1.
What is the InChIKey of 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is WCFVKNZGKNECJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-12-18-15(4-2)13-17-19-16(20-21-17)11-10-14-8-6-5-7-9-14/h5-9,15,18H,3-4,10-13H2,1-2H3.
What are the key properties of 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 287.41 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 63350491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).