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

C15H23N3O — CID 79273260

IUPACN-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2CCC(CCC)CC2)no1
InChIInChI=1S/C15H23N3O/c1-3-5-12-6-8-13(9-7-12)15-17-14(19-18-15)11-16-10-4-2/h2,12-13,16H,3,5-11H2,1H3
InChIKeyXTXZXNKLYGCCJZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.87
Rot. Bonds6

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

N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 79273260) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID79273260
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC NameN-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2CCC(CCC)CC2)no1
InChIInChI=1S/C15H23N3O/c1-3-5-12-6-8-13(9-7-12)15-17-14(19-18-15)11-16-10-4-2/h2,12-13,16H,3,5-11H2,1H3
InChIKeyXTXZXNKLYGCCJZ-UHFFFAOYSA-N
XLogP2.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 79273260) is N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(C2CCC(CCC)CC2)no1.
What is the InChIKey of N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is XTXZXNKLYGCCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-3-5-12-6-8-13(9-7-12)15-17-14(19-18-15)11-16-10-4-2/h2,12-13,16H,3,5-11H2,1H3.
What are the key properties of N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 261.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 79273260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).