4-(oxolan-3-ylmethoxy)but-2-en-1-amine

C9H17NO2 — CID 77110198

IUPAC4-(oxolan-3-ylmethoxy)but-2-en-1-amine
SMILESNCC=CCOCC1CCOC1
InChIInChI=1S/C9H17NO2/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9H,3-8,10H2
InChIKeyZTHMRGOBKLCFHR-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.55
Rot. Bonds5

About 4-(oxolan-3-ylmethoxy)but-2-en-1-amine

4-(oxolan-3-ylmethoxy)but-2-en-1-amine (PubChem CID 77110198) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(oxolan-3-ylmethoxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(oxolan-3-ylmethoxy)but-2-en-1-amine
PubChem CID77110198
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-(oxolan-3-ylmethoxy)but-2-en-1-amine
SMILESNCC=CCOCC1CCOC1
InChIInChI=1S/C9H17NO2/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9H,3-8,10H2
InChIKeyZTHMRGOBKLCFHR-UHFFFAOYSA-N
XLogP0.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.55
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'}

Analyze 4-(oxolan-3-ylmethoxy)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 4-(oxolan-3-ylmethoxy)but-2-en-1-amine?
The IUPAC name of 4-(oxolan-3-ylmethoxy)but-2-en-1-amine (CID 77110198) is 4-(oxolan-3-ylmethoxy)but-2-en-1-amine.
What is the SMILES notation for 4-(oxolan-3-ylmethoxy)but-2-en-1-amine?
The canonical SMILES for 4-(oxolan-3-ylmethoxy)but-2-en-1-amine is NCC=CCOCC1CCOC1.
What is the InChIKey of 4-(oxolan-3-ylmethoxy)but-2-en-1-amine?
The InChIKey is ZTHMRGOBKLCFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9H,3-8,10H2.
What are the key properties of 4-(oxolan-3-ylmethoxy)but-2-en-1-amine?
4-(oxolan-3-ylmethoxy)but-2-en-1-amine has a molecular weight of 171.24 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylmethoxy)but-2-en-1-amine is sourced from PubChem (CID 77110198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).