N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine

C16H21N3O2 — CID 104696520

IUPACN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1nc(Cc2ccccc2)no1)C1CCOC1
InChIInChI=1S/C16H21N3O2/c1-12(14-7-8-20-11-14)17-10-16-18-15(19-21-16)9-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
InChIKeyLVDSUSXUQNJXNZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.17
Rot. Bonds6

About N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 104696520) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID104696520
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1nc(Cc2ccccc2)no1)C1CCOC1
InChIInChI=1S/C16H21N3O2/c1-12(14-7-8-20-11-14)17-10-16-18-15(19-21-16)9-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3
InChIKeyLVDSUSXUQNJXNZ-UHFFFAOYSA-N
XLogP2.17
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutan-2-amine
CID 43663072
(1S)-1-[(3S)-oxolan-3-yl]-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 99855837
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]oxan-3-amine
CID 63363355
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methylpropanamide
CID 61464371
2-benzyl-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]pyrimidin-4-amine
CID 99718666
N-benzyl-1-(oxan-3-yl)ethanamine
CID 130667431
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenylmethanamine
CID 43663035
N-[(3-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655120
N-(1H-benzimidazol-2-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655252
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-cyclopropylethanamine
CID 63347141
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-methylcyclopropan-1-amine
CID 113485424
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62977426

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine (CID 104696520) is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1nc(Cc2ccccc2)no1)C1CCOC1.
What is the InChIKey of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is LVDSUSXUQNJXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(14-7-8-20-11-14)17-10-16-18-15(19-21-16)9-13-5-3-2-4-6-13/h2-6,12,14,17H,7-11H2,1H3.
What are the key properties of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 104696520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).