1,3-dioxepane-2,2-diamine

C5H12N2O2 — CID 22008226

IUPAC1,3-dioxepane-2,2-diamine
SMILESNC1(N)OCCCCO1
InChIInChI=1S/C5H12N2O2/c6-5(7)8-3-1-2-4-9-5/h1-4,6-7H2
InChIKeySVDCJXOEIKRAKO-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.66
Rot. Bonds

About 1,3-dioxepane-2,2-diamine

1,3-dioxepane-2,2-diamine (PubChem CID 22008226) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1,3-dioxepane-2,2-diamine.

Molecular Properties

Compound Name1,3-dioxepane-2,2-diamine
PubChem CID22008226
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Name1,3-dioxepane-2,2-diamine
SMILESNC1(N)OCCCCO1
InChIInChI=1S/C5H12N2O2/c6-5(7)8-3-1-2-4-9-5/h1-4,6-7H2
InChIKeySVDCJXOEIKRAKO-UHFFFAOYSA-N
XLogP-0.66
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-dioxepane-2,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxepane-2,2-diamine?
The IUPAC name of 1,3-dioxepane-2,2-diamine (CID 22008226) is 1,3-dioxepane-2,2-diamine.
What is the SMILES notation for 1,3-dioxepane-2,2-diamine?
The canonical SMILES for 1,3-dioxepane-2,2-diamine is NC1(N)OCCCCO1.
What is the InChIKey of 1,3-dioxepane-2,2-diamine?
The InChIKey is SVDCJXOEIKRAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2/c6-5(7)8-3-1-2-4-9-5/h1-4,6-7H2.
What are the key properties of 1,3-dioxepane-2,2-diamine?
1,3-dioxepane-2,2-diamine has a molecular weight of 132.16 g/mol, XLogP of -0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxepane-2,2-diamine is sourced from PubChem (CID 22008226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).