1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine

C9H19NO2 — CID 65350559

IUPAC1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)C1COCCO1
InChIInChI=1S/C9H19NO2/c1-7(2)5-8(10)9-6-11-3-4-12-9/h7-9H,3-6,10H2,1-2H3
InChIKeyJERSEOJYFWYSGR-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.78
Rot. Bonds3

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

1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine (PubChem CID 65350559) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine
PubChem CID65350559
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)C1COCCO1
InChIInChI=1S/C9H19NO2/c1-7(2)5-8(10)9-6-11-3-4-12-9/h7-9H,3-6,10H2,1-2H3
InChIKeyJERSEOJYFWYSGR-UHFFFAOYSA-N
XLogP0.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine (CID 65350559) is 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine is CC(C)CC(N)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine?
The InChIKey is JERSEOJYFWYSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-7(2)5-8(10)9-6-11-3-4-12-9/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine?
1-(1,4-dioxan-2-yl)-3-methylbutan-1-amine has a molecular weight of 173.26 g/mol, XLogP of 0.78, 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)-3-methylbutan-1-amine is sourced from PubChem (CID 65350559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).