4-(oxan-4-ylmethoxy)but-2-en-1-amine

C10H19NO2 — CID 77110392

IUPAC4-(oxan-4-ylmethoxy)but-2-en-1-amine
SMILESNCC=CCOCC1CCOCC1
InChIInChI=1S/C10H19NO2/c11-5-1-2-6-13-9-10-3-7-12-8-4-10/h1-2,10H,3-9,11H2
InChIKeyITBHMTMDILEGGY-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.94
Rot. Bonds5

About 4-(oxan-4-ylmethoxy)but-2-en-1-amine

4-(oxan-4-ylmethoxy)but-2-en-1-amine (PubChem CID 77110392) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-(oxan-4-ylmethoxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(oxan-4-ylmethoxy)but-2-en-1-amine
PubChem CID77110392
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name4-(oxan-4-ylmethoxy)but-2-en-1-amine
SMILESNCC=CCOCC1CCOCC1
InChIInChI=1S/C10H19NO2/c11-5-1-2-6-13-9-10-3-7-12-8-4-10/h1-2,10H,3-9,11H2
InChIKeyITBHMTMDILEGGY-UHFFFAOYSA-N
XLogP0.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethoxy)but-2-en-1-amine?
The IUPAC name of 4-(oxan-4-ylmethoxy)but-2-en-1-amine (CID 77110392) is 4-(oxan-4-ylmethoxy)but-2-en-1-amine.
What is the SMILES notation for 4-(oxan-4-ylmethoxy)but-2-en-1-amine?
The canonical SMILES for 4-(oxan-4-ylmethoxy)but-2-en-1-amine is NCC=CCOCC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethoxy)but-2-en-1-amine?
The InChIKey is ITBHMTMDILEGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c11-5-1-2-6-13-9-10-3-7-12-8-4-10/h1-2,10H,3-9,11H2.
What are the key properties of 4-(oxan-4-ylmethoxy)but-2-en-1-amine?
4-(oxan-4-ylmethoxy)but-2-en-1-amine has a molecular weight of 185.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethoxy)but-2-en-1-amine is sourced from PubChem (CID 77110392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).