4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine

C9H15NO2 — CID 87721411

IUPAC4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine
SMILESNCC=C(CC1CO1)CC1CO1
InChIInChI=1S/C9H15NO2/c10-2-1-7(3-8-5-11-8)4-9-6-12-9/h1,8-9H,2-6,10H2
InChIKeyPIIAKBFTQPKRKT-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.45
Rot. Bonds5

About 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine

4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine (PubChem CID 87721411) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine
PubChem CID87721411
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine
SMILESNCC=C(CC1CO1)CC1CO1
InChIInChI=1S/C9H15NO2/c10-2-1-7(3-8-5-11-8)4-9-6-12-9/h1,8-9H,2-6,10H2
InChIKeyPIIAKBFTQPKRKT-UHFFFAOYSA-N
XLogP0.45
TPSA51.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine?
The IUPAC name of 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine (CID 87721411) is 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine?
The canonical SMILES for 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine is NCC=C(CC1CO1)CC1CO1.
What is the InChIKey of 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine?
The InChIKey is PIIAKBFTQPKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c10-2-1-7(3-8-5-11-8)4-9-6-12-9/h1,8-9H,2-6,10H2.
What are the key properties of 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine?
4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine has a molecular weight of 169.22 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 87721411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).