1,3-dioxepan-2-amine

C5H11NO2 — CID 57006552

IUPAC1,3-dioxepan-2-amine
SMILESNC1OCCCCO1
InChIInChI=1S/C5H11NO2/c6-5-7-3-1-2-4-8-5/h5H,1-4,6H2
InChIKeyNFGGTOFIPJSMQO-UHFFFAOYSA-N
MW117.15 g/mol
LogP0.06
Rot. Bonds

About 1,3-dioxepan-2-amine

1,3-dioxepan-2-amine (PubChem CID 57006552) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 1,3-dioxepan-2-amine.

Molecular Properties

Compound Name1,3-dioxepan-2-amine
PubChem CID57006552
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name1,3-dioxepan-2-amine
SMILESNC1OCCCCO1
InChIInChI=1S/C5H11NO2/c6-5-7-3-1-2-4-8-5/h5H,1-4,6H2
InChIKeyNFGGTOFIPJSMQO-UHFFFAOYSA-N
XLogP0.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxepan-2-amine?
The IUPAC name of 1,3-dioxepan-2-amine (CID 57006552) is 1,3-dioxepan-2-amine.
What is the SMILES notation for 1,3-dioxepan-2-amine?
The canonical SMILES for 1,3-dioxepan-2-amine is NC1OCCCCO1.
What is the InChIKey of 1,3-dioxepan-2-amine?
The InChIKey is NFGGTOFIPJSMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c6-5-7-3-1-2-4-8-5/h5H,1-4,6H2.
What are the key properties of 1,3-dioxepan-2-amine?
1,3-dioxepan-2-amine has a molecular weight of 117.15 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxepan-2-amine is sourced from PubChem (CID 57006552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).