3-methyl-1-(oxolan-3-yl)but-2-en-1-amine

C9H17NO — CID 79177293

IUPAC3-methyl-1-(oxolan-3-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1CCOC1
InChIInChI=1S/C9H17NO/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyWPEFFLHIJHCADH-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.32
Rot. Bonds2

About 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine

3-methyl-1-(oxolan-3-yl)but-2-en-1-amine (PubChem CID 79177293) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(oxolan-3-yl)but-2-en-1-amine
PubChem CID79177293
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-methyl-1-(oxolan-3-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1CCOC1
InChIInChI=1S/C9H17NO/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyWPEFFLHIJHCADH-UHFFFAOYSA-N
XLogP1.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine (CID 79177293) is 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine is CC(C)=CC(N)C1CCOC1.
What is the InChIKey of 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine?
The InChIKey is WPEFFLHIJHCADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8-9H,3-4,6,10H2,1-2H3.
What are the key properties of 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine?
3-methyl-1-(oxolan-3-yl)but-2-en-1-amine has a molecular weight of 155.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxolan-3-yl)but-2-en-1-amine is sourced from PubChem (CID 79177293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).