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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Related Compounds

CID 14742607
CID 14742607
CID 14742604
CID 14742604
CID 42946511
CID 42946511
CID 47022418
CID 47022418
CID 42947931
CID 42947931
CID 53518198
CID 53518198
CID 53521939
CID 53521939
CID 75517932
CID 75517932
CID 99795785
CID 99795785
CID 83959805
CID 83959805
CID 53512737
CID 53512737
CID 22914313
CID 22914313

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).