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

C16H31N3O2 — CID 116781067

IUPAC1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(C(C)(CC)OCC)no1)C(C)C
InChIInChI=1S/C16H31N3O2/c1-7-10-17-13(12(4)5)11-14-18-15(19-21-14)16(6,8-2)20-9-3/h12-13,17H,7-11H2,1-6H3
InChIKeyZKJUGVVZCYFMGT-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.30
Rot. Bonds10

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

1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine (PubChem CID 116781067) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
PubChem CID116781067
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(C(C)(CC)OCC)no1)C(C)C
InChIInChI=1S/C16H31N3O2/c1-7-10-17-13(12(4)5)11-14-18-15(19-21-14)16(6,8-2)20-9-3/h12-13,17H,7-11H2,1-6H3
InChIKeyZKJUGVVZCYFMGT-UHFFFAOYSA-N
XLogP3.30
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]cyclopentanecarboxamide
CID 72019459
N~1~-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-L-norvalinamide
CID 91772564
3-Methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103145958
4-Methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103146004
2-[3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103146048
2-[3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 103146284
2-[3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103146330
2-[3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103150997
N,3,3-trimethyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103150999
1-cyclopropyl-N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103151004
N-propyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103151008
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103151009

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine (CID 116781067) is 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1nc(C(C)(CC)OCC)no1)C(C)C.
What is the InChIKey of 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
The InChIKey is ZKJUGVVZCYFMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-7-10-17-13(12(4)5)11-14-18-15(19-21-14)16(6,8-2)20-9-3/h12-13,17H,7-11H2,1-6H3.
What are the key properties of 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine?
1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine has a molecular weight of 297.44 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 116781067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).