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

C15H23N3O2 — CID 116742654

IUPACN-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2(OCC)CCC(C)CC2)no1
InChIInChI=1S/C15H23N3O2/c1-4-10-16-11-13-17-14(18-20-13)15(19-5-2)8-6-12(3)7-9-15/h1,12,16H,5-11H2,2-3H3
InChIKeyICBMDCMIAOLWEG-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.23
Rot. Bonds6

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

N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 116742654) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID116742654
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nc(C2(OCC)CCC(C)CC2)no1
InChIInChI=1S/C15H23N3O2/c1-4-10-16-11-13-17-14(18-20-13)15(19-5-2)8-6-12(3)7-9-15/h1,12,16H,5-11H2,2-3H3
InChIKeyICBMDCMIAOLWEG-UHFFFAOYSA-N
XLogP2.23
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine with MolForge

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Related Compounds

N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 116742591
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 116742661
4-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 116781736
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106527680
N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 116742888
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742645
N-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 116742308
3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 116780415
N-[[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 116742319
N-[[3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 116742896
3-(1-ethoxy-4-methylcyclohexyl)-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 116778323
2-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-3-ol
CID 137017797

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 116742654) is N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCNCc1nc(C2(OCC)CCC(C)CC2)no1.
What is the InChIKey of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
The InChIKey is ICBMDCMIAOLWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-10-16-11-13-17-14(18-20-13)15(19-5-2)8-6-12(3)7-9-15/h1,12,16H,5-11H2,2-3H3.
What are the key properties of N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?
N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 277.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 116742654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).