5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile

C12H22N2O2 — CID 65254521

IUPAC5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNCC1COCCO1
InChIInChI=1S/C12H22N2O2/c1-12(2,10-13)4-3-5-14-8-11-9-15-6-7-16-11/h11,14H,3-9H2,1-2H3
InChIKeyNPSWKQOBGBCUQZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.32
Rot. Bonds6

About 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile

5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile (PubChem CID 65254521) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile
PubChem CID65254521
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNCC1COCCO1
InChIInChI=1S/C12H22N2O2/c1-12(2,10-13)4-3-5-14-8-11-9-15-6-7-16-11/h11,14H,3-9H2,1-2H3
InChIKeyNPSWKQOBGBCUQZ-UHFFFAOYSA-N
XLogP1.32
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile (CID 65254521) is 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCNCC1COCCO1.
What is the InChIKey of 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile?
The InChIKey is NPSWKQOBGBCUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,10-13)4-3-5-14-8-11-9-15-6-7-16-11/h11,14H,3-9H2,1-2H3.
What are the key properties of 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile?
5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile has a molecular weight of 226.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxan-2-ylmethylamino)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65254521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).