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

C13H21N3O2 — CID 95971050

IUPACN-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCN(C)Cc1nc([C@@H](C)OCC(C)C)no1
InChIInChI=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
InChIKeyRNLXQHWRQGXKMJ-LLVKDONJSA-N
MW251.33 g/mol
LogP1.87
Rot. Bonds7

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 NameN-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
PubChem CID95971050
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-methyl-N-[[3-[(1R)-1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
SMILESC#CCN(C)Cc1nc([C@@H](C)OCC(C)C)no1
InChIInChI=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
InChIKeyRNLXQHWRQGXKMJ-LLVKDONJSA-N
XLogP1.87
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).