2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine

C9H19N3O2 — CID 164856960

IUPAC2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine
SMILESCC1(C)COC(CNC=C(N)N)OC1
InChIInChI=1S/C9H19N3O2/c1-9(2)5-13-8(14-6-9)4-12-3-7(10)11/h3,8,12H,4-6,10-11H2,1-2H3
InChIKeyZRICIAYPQXGWIV-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.31
Rot. Bonds3

About 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine

2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine (PubChem CID 164856960) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine.

Molecular Properties

Compound Name2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine
PubChem CID164856960
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine
SMILESCC1(C)COC(CNC=C(N)N)OC1
InChIInChI=1S/C9H19N3O2/c1-9(2)5-13-8(14-6-9)4-12-3-7(10)11/h3,8,12H,4-6,10-11H2,1-2H3
InChIKeyZRICIAYPQXGWIV-UHFFFAOYSA-N
XLogP-0.31
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine?
The IUPAC name of 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine (CID 164856960) is 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine.
What is the SMILES notation for 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine?
The canonical SMILES for 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine is CC1(C)COC(CNC=C(N)N)OC1.
What is the InChIKey of 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine?
The InChIKey is ZRICIAYPQXGWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-9(2)5-13-8(14-6-9)4-12-3-7(10)11/h3,8,12H,4-6,10-11H2,1-2H3.
What are the key properties of 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine?
2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine has a molecular weight of 201.27 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,1,2-triamine is sourced from PubChem (CID 164856960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).