5-methyl-1,3-dioxole-2,2,4-triamine

C4H9N3O2 — CID 163677177

IUPAC5-methyl-1,3-dioxole-2,2,4-triamine
SMILESCC1=C(N)OC(N)(N)O1
InChIInChI=1S/C4H9N3O2/c1-2-3(5)9-4(6,7)8-2/h5-7H2,1H3
InChIKeyJHRHDZNJCJGXDP-UHFFFAOYSA-N
MW131.13 g/mol
LogP-1.29
Rot. Bonds

About 5-methyl-1,3-dioxole-2,2,4-triamine

5-methyl-1,3-dioxole-2,2,4-triamine (PubChem CID 163677177) has the molecular formula C4H9N3O2 and a molecular weight of 131.13 g/mol. Its IUPAC name is 5-methyl-1,3-dioxole-2,2,4-triamine.

Molecular Properties

Compound Name5-methyl-1,3-dioxole-2,2,4-triamine
PubChem CID163677177
Molecular FormulaC4H9N3O2
Molecular Weight131.13 g/mol
Exact Mass131.07
IUPAC Name5-methyl-1,3-dioxole-2,2,4-triamine
SMILESCC1=C(N)OC(N)(N)O1
InChIInChI=1S/C4H9N3O2/c1-2-3(5)9-4(6,7)8-2/h5-7H2,1H3
InChIKeyJHRHDZNJCJGXDP-UHFFFAOYSA-N
XLogP-1.29
TPSA96.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-dioxole-2,2,4-triamine?
The IUPAC name of 5-methyl-1,3-dioxole-2,2,4-triamine (CID 163677177) is 5-methyl-1,3-dioxole-2,2,4-triamine.
What is the SMILES notation for 5-methyl-1,3-dioxole-2,2,4-triamine?
The canonical SMILES for 5-methyl-1,3-dioxole-2,2,4-triamine is CC1=C(N)OC(N)(N)O1.
What is the InChIKey of 5-methyl-1,3-dioxole-2,2,4-triamine?
The InChIKey is JHRHDZNJCJGXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2/c1-2-3(5)9-4(6,7)8-2/h5-7H2,1H3.
What are the key properties of 5-methyl-1,3-dioxole-2,2,4-triamine?
5-methyl-1,3-dioxole-2,2,4-triamine has a molecular weight of 131.13 g/mol, XLogP of -1.29, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-dioxole-2,2,4-triamine is sourced from PubChem (CID 163677177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).