N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine

C14H21N3O — CID 80602418

IUPACN-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2CCCCCCC2)no1
InChIInChI=1S/C14H21N3O/c1-2-10-15-11-13-16-14(17-18-13)12-8-6-4-3-5-7-9-12/h1,12,15H,3-11H2
InChIKeyWSQIRLNPRMBCIZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.62
Rot. Bonds4

About N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine

N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine (PubChem CID 80602418) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
PubChem CID80602418
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2CCCCCCC2)no1
InChIInChI=1S/C14H21N3O/c1-2-10-15-11-13-16-14(17-18-13)12-8-6-4-3-5-7-9-12/h1,12,15H,3-11H2
InChIKeyWSQIRLNPRMBCIZ-UHFFFAOYSA-N
XLogP2.62
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79273730
N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79273260
N-[[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79274035
(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methanamine
CID 65390292
(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methanol
CID 80611110
N-[[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 65424237
1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine;hydrochloride
CID 86261805
N-[[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 65422880
2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 65390303
3-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-2-methylpropanenitrile
CID 106526000
N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 64982225
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 65425572

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine (CID 80602418) is N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine is C#CCNCc1nc(C2CCCCCCC2)no1.
What is the InChIKey of N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
The InChIKey is WSQIRLNPRMBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-10-15-11-13-16-14(17-18-13)12-8-6-4-3-5-7-9-12/h1,12,15H,3-11H2.
What are the key properties of N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine?
N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine has a molecular weight of 247.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclooctyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 80602418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).