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

C9H13N3O — CID 130991336

IUPACN-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)N(C)Cc1nc(C)no1
InChIInChI=1S/C9H13N3O/c1-5-7(2)12(4)6-9-10-8(3)11-13-9/h1,7H,6H2,2-4H3
InChIKeyAPKXVOUFKHLALP-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.83
Rot. Bonds3

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

N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine (PubChem CID 130991336) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine
PubChem CID130991336
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)N(C)Cc1nc(C)no1
InChIInChI=1S/C9H13N3O/c1-5-7(2)12(4)6-9-10-8(3)11-13-9/h1,7H,6H2,2-4H3
InChIKeyAPKXVOUFKHLALP-UHFFFAOYSA-N
XLogP0.83
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine?
The IUPAC name of N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine (CID 130991336) is N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine is C#CC(C)N(C)Cc1nc(C)no1.
What is the InChIKey of N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine?
The InChIKey is APKXVOUFKHLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-5-7(2)12(4)6-9-10-8(3)11-13-9/h1,7H,6H2,2-4H3.
What are the key properties of N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine?
N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine has a molecular weight of 179.22 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 130991336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).