1-(1,4-dioxan-2-yl)but-3-en-1-amine

C8H15NO2 — CID 65352924

IUPAC1-(1,4-dioxan-2-yl)but-3-en-1-amine
SMILESC=CCC(N)C1COCCO1
InChIInChI=1S/C8H15NO2/c1-2-3-7(9)8-6-10-4-5-11-8/h2,7-8H,1,3-6,9H2
InChIKeySDHBQFWYFMJNLE-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.31
Rot. Bonds3

About 1-(1,4-dioxan-2-yl)but-3-en-1-amine

1-(1,4-dioxan-2-yl)but-3-en-1-amine (PubChem CID 65352924) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)but-3-en-1-amine
PubChem CID65352924
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-(1,4-dioxan-2-yl)but-3-en-1-amine
SMILESC=CCC(N)C1COCCO1
InChIInChI=1S/C8H15NO2/c1-2-3-7(9)8-6-10-4-5-11-8/h2,7-8H,1,3-6,9H2
InChIKeySDHBQFWYFMJNLE-UHFFFAOYSA-N
XLogP0.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(1,4-dioxan-2-yl)but-3-en-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)but-3-en-1-amine (CID 65352924) is 1-(1,4-dioxan-2-yl)but-3-en-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)but-3-en-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)but-3-en-1-amine is C=CCC(N)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)but-3-en-1-amine?
The InChIKey is SDHBQFWYFMJNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-3-7(9)8-6-10-4-5-11-8/h2,7-8H,1,3-6,9H2.
What are the key properties of 1-(1,4-dioxan-2-yl)but-3-en-1-amine?
1-(1,4-dioxan-2-yl)but-3-en-1-amine has a molecular weight of 157.21 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)but-3-en-1-amine is sourced from PubChem (CID 65352924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).