1,4-dioxan-2-ylmethanamine

C5H11NO2 — CID 3748064

IUPAC1,4-dioxan-2-ylmethanamine
SMILESNCC1COCCO1
InChIInChI=1S/C5H11NO2/c6-3-5-4-7-1-2-8-5/h5H,1-4,6H2
InChIKeyPREOONMJIVUPMI-UHFFFAOYSA-N
MW117.15 g/mol
LogP-0.64
Rot. Bonds1

About 1,4-dioxan-2-ylmethanamine

1,4-dioxan-2-ylmethanamine (PubChem CID 3748064) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 1,4-dioxan-2-ylmethanamine.

Molecular Properties

Compound Name1,4-dioxan-2-ylmethanamine
PubChem CID3748064
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name1,4-dioxan-2-ylmethanamine
SMILESNCC1COCCO1
InChIInChI=1S/C5H11NO2/c6-3-5-4-7-1-2-8-5/h5H,1-4,6H2
InChIKeyPREOONMJIVUPMI-UHFFFAOYSA-N
XLogP-0.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-ylmethanamine?
The IUPAC name of 1,4-dioxan-2-ylmethanamine (CID 3748064) is 1,4-dioxan-2-ylmethanamine.
What is the SMILES notation for 1,4-dioxan-2-ylmethanamine?
The canonical SMILES for 1,4-dioxan-2-ylmethanamine is NCC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-ylmethanamine?
The InChIKey is PREOONMJIVUPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c6-3-5-4-7-1-2-8-5/h5H,1-4,6H2.
What are the key properties of 1,4-dioxan-2-ylmethanamine?
1,4-dioxan-2-ylmethanamine has a molecular weight of 117.15 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-ylmethanamine is sourced from PubChem (CID 3748064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).