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

C13H21N3O2 — CID 95971050

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

N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (PubChem CID 95971050) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

• Compound Name: N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
• PubChem CID: 95971050
• Molecular Formula: C13H21N3O2
• Molecular Weight: 251.33 g/mol
• Exact Mass: 251.16
• IUPAC Name: N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
• SMILES: C#CCN(C)Cc1nc([C@@H](C)OCC(C)C)no1
• InChI: InChI=1S/C13H21N3O2/c1-6-7-16(5)8-12-14-13(15-18-12)11(4)17-9-10(2)3/h1,10-11H,7-9H2,2-5H3/t11-/m1/s1
• InChIKey: RNLXQHWRQGXKMJ-LLVKDONJSA-N
• XLogP: 1.87
• TPSA: 51.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.33
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?

The IUPAC name of N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine (CID 95971050) is N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine.

What is the SMILES notation for N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?

The canonical SMILES for N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is C#CCN(C)Cc1nc([C@@H](C)OCC(C)C)no1.

What is the InChIKey of N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?

The InChIKey is RNLXQHWRQGXKMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-6-7-16(5)8-12-14-13(15-18-12)11(4)17-9-10(2)3/h1,10-11H,7-9H2,2-5H3/t11-/m1/s1.

What are the key properties of N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine?

N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine has a molecular weight of 251.33 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 95971050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).