3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine

C11H19NO — CID 79179042

IUPAC3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1CC2CCC1O2
InChIInChI=1S/C11H19NO/c1-7(2)5-10(12)9-6-8-3-4-11(9)13-8/h5,8-11H,3-4,6,12H2,1-2H3
InChIKeyRATPXMAZDGTXLR-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.85
Rot. Bonds2

About 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine

3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine (PubChem CID 79179042) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine
PubChem CID79179042
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)C1CC2CCC1O2
InChIInChI=1S/C11H19NO/c1-7(2)5-10(12)9-6-8-3-4-11(9)13-8/h5,8-11H,3-4,6,12H2,1-2H3
InChIKeyRATPXMAZDGTXLR-UHFFFAOYSA-N
XLogP1.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine (CID 79179042) is 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine is CC(C)=CC(N)C1CC2CCC1O2.
What is the InChIKey of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
The InChIKey is RATPXMAZDGTXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-7(2)5-10(12)9-6-8-3-4-11(9)13-8/h5,8-11H,3-4,6,12H2,1-2H3.
What are the key properties of 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine?
3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine has a molecular weight of 181.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 79179042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).